MiMeDB: Showing metabocard for DIDP (MMDBc0029720)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:55 UTC

Update Date

2024-04-30 19:41:16 UTC

Metabolite ID

MMDBc0029720

Metabolite Identification

Common Name

DIDP

Description

dIDP (deoxyinoside diphosphate) is a nucleoside. It is an intermediate in purine metabolism. It is converted to dITP or from dITP via multifunctional nucleoside diphosphate kinase and apyrimidinic endonuclease and 3'-phosphodiesterase (EC:2.7.4.6). (KEGG)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029720

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
BKUSIKGSPSFQAC-RRKCRQDMSA-N

> <FORMULA>
C10H14N4O10P2

> <MOLECULAR_WEIGHT>
412.1865

> <EXACT_MASS>
412.018515712

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.696428514121602

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3256418416911413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713

> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534

> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003

> <JCHEM_REFRACTIVITY>
81.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyinosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.886  -4.929   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.030  -3.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.537  -4.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.307  -2.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.276  -1.741   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.869  -2.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.536  -1.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.202  -2.367   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.868  -1.597   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -4.638  -0.263   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.098  -2.931   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.535  -0.827   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -1.201  -1.597   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       0.133  -2.367   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.431  -0.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.971  -2.931   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -11.838  -2.724   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -12.608  -1.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -14.115  -1.711   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -14.276  -3.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.869  -3.869   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -12.708  -5.400   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -13.954  -6.305   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -15.361  -5.679   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -15.522  -4.148   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.928  -3.521   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0003536
HETATM    1  O1  UNL     1      -6.937   2.156  -1.906  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.222   1.761  -0.958  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.704   1.831   0.290  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.947   1.409   1.334  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.708   0.910   1.188  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.186   0.823  -0.054  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.955   1.254  -1.130  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.191   1.051  -2.219  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.019   0.525  -1.830  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.996   0.376  -0.495  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.915  -0.155   0.302  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.577  -1.560  -0.166  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.182  -1.731   0.396  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.295  -2.511   1.547  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.221  -0.316   0.707  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.603  -0.005   0.123  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.540  -0.846   0.720  1.00  0.00           O  
HETATM   18  P1  UNL     1       4.045  -0.480   0.058  1.00  0.00           P  
HETATM   19  O4  UNL     1       4.069   0.958  -0.448  1.00  0.00           O  
HETATM   20  O5  UNL     1       4.357  -1.532  -1.223  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.279  -0.622   1.208  1.00  0.00           O  
HETATM   22  P2  UNL     1       6.593   0.318   0.684  1.00  0.00           P  
HETATM   23  O7  UNL     1       6.435   0.690  -0.767  1.00  0.00           O  
HETATM   24  O8  UNL     1       6.780   1.708   1.596  1.00  0.00           O  
HETATM   25  O9  UNL     1       8.001  -0.639   0.850  1.00  0.00           O  
HETATM   26  O10 UNL     1      -0.728   0.512   0.126  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.335   1.462   2.362  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.117   0.584   1.969  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.235   0.273  -2.528  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.174  -0.222   1.360  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.547  -1.634  -1.263  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.284  -2.304   0.251  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.507  -2.183  -0.346  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.424  -2.337   2.200  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.231  -0.113   1.795  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.578  -0.203  -0.974  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.847   1.065   0.242  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.690  -2.263  -1.246  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.455   2.488   1.075  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.601  -0.496   0.064  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   27
CONECT    5    6   28
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   26   30
CONECT   12   13   31   32
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   26   35
CONECT   16   17   36   37
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   38
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   39
CONECT   25   40
END

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END

Synonyms

Value	Source
2'-Deoxyinosine 5'-diphosphate	ChEBI
2'-Deoxyinosine-5'-diphosphate	Kegg
2'-Deoxyinosine 5'-diphosphoric acid	Generator
2'-Deoxyinosine-5'-diphosphoric acid	Generator
DIDP	ChEBI

Molecular Formula

C₁₀H₁₄N₄O₁₀P₂

Average Mass

412.1865

Monoisotopic Mass

412.018515712

IUPAC Name

{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

2'-deoxyinosine

CAS Registry Number

26575-15-5

SMILES

O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

BKUSIKGSPSFQAC-RRKCRQDMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate 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 diphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside diphosphate
6-oxopurine
Hypoxanthine
Organic pyrophosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Azole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyinosine phosphate (CHEBI:28823 )
purine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:28823 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.13 m³·mol⁻¹	ChemAxon
Polarizability	33.01 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

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Membrane
Mitochondria
Nucleus

Biospecimen Locations

Feces

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
MMDBp0191779	Nucleoside diphosphate kinase, mitochondrial	Unknown	O00746	Homo sapiens
MMDBp0191781	Nucleoside diphosphate kinase A	Unknown	P15531	Homo sapiens
MMDBp0191782	Nucleoside diphosphate kinase 7	Unknown	Q9Y5B8	Homo sapiens
MMDBp0191784	Nucleoside diphosphate kinase B	Unknown	P22392	Homo sapiens
MMDBp0191785	Nucleoside diphosphate kinase 3	Unknown	Q13232	Homo sapiens
MMDBp0191786	Nucleoside diphosphate kinase 6	Unknown	O75414	Homo sapiens
MMDBp0196906	Nucleoside diphosphate kinase homolog 5	Unknown	P56597

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003536

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023189

KNApSAcK ID

Not Available

Chemspider ID

388586

KEGG Compound ID

C01344

BioCyc ID

Not Available

BiGG ID

37395

Wikipedia Link

DID

METLIN ID

Not Available

PubChem Compound

439488

PDB ID

Not Available

ChEBI ID

28823

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Chantin C, Bonin B, Boulieu R, Bory C: Liquid-chromatographic study of purine metabolism abnormalities in purine nucleoside phosphorylase deficiency. Clin Chem. 1996 Feb;42(2):326-8. [PubMed:8595732 ]

Showing metabocard for DIDP (MMDBc0029720)

MOL for #<Metabolite:0x00007f91f6d957a8>

3D MOL for #<Metabolite:0x00007f91f6d957a8>

3D SDF for #<Metabolite:0x00007f91f6d957a8>

3D-SDF for #<Metabolite:0x00007f91f6d957a8>

PDB for #<Metabolite:0x00007f91f6d957a8>

3D PDB for #<Metabolite:0x00007f91f6d957a8>

SMILES for #<Metabolite:0x00007f91f6d957a8>

INCHI for #<Metabolite:0x00007f91f6d957a8>

Structure for #<Metabolite:0x00007f91f6d957a8>

3D Structure for #<Metabolite:0x00007f91f6d957a8>