MiMeDB: Showing metabocard for 2-amino-2'-deoxyadenosine 5'-triphosphate(4−) (MMDBc0055207)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:46:18 UTC

Update Date

2025-10-07 16:09:00 UTC

Metabolite ID

MMDBc0055207

Metabolite Identification

Common Name

2-amino-2'-deoxyadenosine 5'-triphosphate(4−)

Description

2-amino-2'-deoxyadenosine 5'-triphosphate(4−) is a nucleotide derivative belonging to the class of purine nucleotides. There is limited literature available on this metabolite, indicating a need for further research to understand its biological significance and potential roles in cellular processes.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221462D          

 34 36  0  0  1  0            999 V2000
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    7.8306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7503    8.0131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7202    6.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    5.4023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5577    4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    5.9540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4745    6.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    6.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    7.3456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.0402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
  6 16  1  6  0  0  0
 16  9  1  0  0  0  0
  4 17  1  1  0  0  0
 25  2  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  5 33  1  1  0  0  0
  6 34  1  1  0  0  0
M  CHG  4  18  -1  19  -1  21  -1  23  -1
M  END


  Mrv1652306172221462D          

 34 36  0  0  1  0            999 V2000
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    7.8306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7503    8.0131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7202    6.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    5.4023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5577    4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    5.9540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4745    6.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    6.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    7.3456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.0402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
  6 16  1  6  0  0  0
 16  9  1  0  0  0  0
  4 17  1  1  0  0  0
 25  2  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  5 33  1  1  0  0  0
  6 34  1  1  0  0  0
M  CHG  4  18  -1  19  -1  21  -1  23  -1
M  END
> <DATABASE_ID>
MMDBc0055207

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C(N)NC(=N)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,14,15)/p-4/t4-,5+,6+/m0/s1

> <INCHI_KEY>
JFVJZFMWJVSZNC-KVQBGUIXSA-J

> <FORMULA>
C10H13N6O12P3

> <MOLECULAR_WEIGHT>
502.167

> <EXACT_MASS>
501.982625196

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90026723349132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R,3S,5R)-5-(6-amino-2-imino-2,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono}oxy)(phosphonooxy)phosphinate

> <JCHEM_LOGP>
-3.7310749092268365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.566365215787897

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.807543100596682

> <JCHEM_PKA_STRONGEST_BASIC>
1.5884245068715612

> <JCHEM_POLAR_SURFACE_AREA>
290.46000000000004

> <JCHEM_REFRACTIVITY>
112.78519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,5R)-5-(6-amino-2-imino-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono}oxy(phosphonooxy)phosphinate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.035   4.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.651   6.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.941   5.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.405   5.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -1.465   7.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.152  14.617   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -7.001  14.958   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -8.811  12.466   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.831  10.084   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      -6.641   7.592   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.289  11.114   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -8.352  11.436   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.490   7.933   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.405   3.956   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.660  12.807   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.982   9.744   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -7.906  13.712   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      -5.736   8.838   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -6.821  11.275   0.000  0.00  0.00           P+0
HETATM   32  H   UNK     0      -3.029   7.061   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.777   4.797   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.029   2.392   0.000  0.00  0.00           H+0
CONECT    1    4    6                                                       
CONECT    2    5   25                                                       
CONECT    3   13   16                                                       
CONECT    4    1    5   17   32                                             
CONECT    5    2    4   26   33                                             
CONECT    6    1   16   26   34                                             
CONECT    7    8    9   13                                                  
CONECT    8    7   11   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10   12   14   15                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13    3    7                                                       
CONECT   14    8   10                                                       
CONECT   15    9   10                                                       
CONECT   16    3    6    9                                                  
CONECT   17    4                                                            
CONECT   18   29                                                            
CONECT   19   29                                                            
CONECT   20   29                                                            
CONECT   21   30                                                            
CONECT   22   30                                                            
CONECT   23   31                                                            
CONECT   24   31                                                            
CONECT   25    2   30                                                       
CONECT   26    5    6                                                       
CONECT   27   29   31                                                       
CONECT   28   30   31                                                       
CONECT   29   18   19   20   27                                             
CONECT   30   21   22   25   28                                             
CONECT   31   23   24   27   28                                             
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₁₀H₁₃N₆O₁₂P₃

Average Mass

502.167

Monoisotopic Mass

501.982625196

IUPAC Name

({[(2R,3S,5R)-5-(6-amino-2-imino-2,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono}oxy)(phosphonooxy)phosphinate

Traditional Name

{[(2R,3S,5R)-5-(6-amino-2-imino-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono}oxy(phosphonooxy)phosphinate

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C(N)NC(=N)N=C12

InChI Identifier

InChI=1S/C10H17N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,14,15)/p-4/t4-,5+,6+/m0/s1

InChI Key

JFVJZFMWJVSZNC-KVQBGUIXSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside triphosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azole
Oxolane
Imidazole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organooxygen compound
Amine
Primary amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.7	ChemAxon
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	290.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.79 m³·mol⁻¹	ChemAxon
Polarizability	37.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	352.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	121.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	377.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	573.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	454.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	247.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1909.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	192.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	843.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	194.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	281.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	165.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	83.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	377.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	556.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	92.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	253.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1440.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	789.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)[NH]C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard non polar	2025-10-24	2228.77
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_2	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1	standard non polar	2025-10-24	2041.48
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_3	C[Si](C)(C)N1C(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC1=N	standard non polar	2025-10-24	1160.64
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_4	C[Si](C)(C)N=C1N=C2C(=C(N)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	2328.59
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_5	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1	standard non polar	2025-10-24	2392.16
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_6	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N([Si](C)(C)C)C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard non polar	2025-10-24	1880.58
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_7	C[Si](C)(C)N=C1N=C2C(=C(N)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1410.75
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_8	C[Si](C)(C)N(C1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1)[Si](C)(C)C	standard non polar	2025-10-24	1738.84
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_9	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C	standard non polar	2025-10-24	2470.34
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_10	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1571.21
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_11	C[Si](C)(C)N=C1N=C2C(=C(N)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1330.66
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_12	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard non polar	2025-10-24	2369.8
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_13	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C	standard non polar	2025-10-24	1270.17
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_14	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	3087.78
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_15	C[Si](C)(C)N=C1N=C2C(=C(N)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1249.29
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_16	C[Si](C)(C)N(C1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1472.56
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_17	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1998.39
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_18	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1312.52
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_19	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard non polar	2025-10-24	1314.71
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_20	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	2521.99
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_21	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	1938.35
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_22	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	734.496
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_23	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard non polar	2025-10-24	2095.19
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)[NH]C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard polar	2025-10-24	1954.07
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_2	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1	standard polar	2025-10-24	1840.07
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_3	C[Si](C)(C)N1C(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC1=N	standard polar	2025-10-24	1978.12
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_4	C[Si](C)(C)N=C1N=C2C(=C(N)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2612.64
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_5	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1	standard polar	2025-10-24	2296.63
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_6	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N([Si](C)(C)C)C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard polar	2025-10-24	2501.32
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_7	C[Si](C)(C)N=C1N=C2C(=C(N)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	1755.24
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_8	C[Si](C)(C)N(C1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)[NH]1)[Si](C)(C)C	standard polar	2025-10-24	2341.86
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_9	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C	standard polar	2025-10-24	2086.45
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_10	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2393.33
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_11	C[Si](C)(C)N=C1N=C2C(=C(N)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2786.26
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_12	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard polar	2025-10-24	2016.61
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_13	C[Si](C)(C)NC1=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C	standard polar	2025-10-24	1615.74
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_14	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2940.84
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_15	C[Si](C)(C)N=C1N=C2C(=C(N)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	1766.29
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_16	C[Si](C)(C)N(C1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)C2=NC(=N)N1[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1457.95
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_17	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	1887.91
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_18	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2368.69
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_19	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	standard polar	2025-10-24	2183.76
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_20	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]1)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	1755.88
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_21	C[Si](C)(C)N=C1N=C2C(=C(N[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	2201.33
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_22	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	1567.05
Gas Chromatography	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)_TMS_23	C[Si](C)(C)N=C1N=C2C(=C(N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C)N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	standard polar	2025-10-24	3180.74

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025975	2-amino-2'-deoxyadenosine 5'-triphosphate(4−)	diphosphate	DNA polymerase DpoZ	Nucleic acid synthesis and/or repair	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	11	Human ; Human feces
Bacteria/Eubacteria	Cyanobacteria	10

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173304

PDB ID

Not Available

ChEBI ID

172931

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-amino-2'-deoxyadenosine 5'-triphosphate(4−) (MMDBc0055207)

MOL for #<Metabolite:0x00007f9a8def1648>

3D MOL for #<Metabolite:0x00007f9a8def1648>

3D SDF for #<Metabolite:0x00007f9a8def1648>

3D-SDF for #<Metabolite:0x00007f9a8def1648>

PDB for #<Metabolite:0x00007f9a8def1648>

3D PDB for #<Metabolite:0x00007f9a8def1648>

SMILES for #<Metabolite:0x00007f9a8def1648>

INCHI for #<Metabolite:0x00007f9a8def1648>

Structure for #<Metabolite:0x00007f9a8def1648>

3D Structure for #<Metabolite:0x00007f9a8def1648>