Mrv1652309042000322D
53 55 0 0 1 0 999 V2000
2.6684 1.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0010 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3334 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5885 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8984 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 -3.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5062 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2207 -3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5062 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1759 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 0.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1924 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.9274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.9274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.0213 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 1.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 2.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 0.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 1.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6199 -2.7852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 -4.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
13 10 1 0 0 0 0
10 9 1 0 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
16 14 1 0 0 0 0
13 12 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
32 25 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 1 0 0 0 0
49 52 1 0 0 0 0
50 51 2 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047956
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO
> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
> <INCHI_KEY>
BERBFZCUSMQABM-IEXPHMLFSA-N
> <FORMULA>
C24H40N7O18P3S
> <MOLECULAR_WEIGHT>
839.6
> <EXACT_MASS>
839.136339644
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
75.36677377375173
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.62
> <JCHEM_LOGP>
-6.461854422814627
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999
> <JCHEM_REFRACTIVITY>
178.6096
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxypropionyl coenzyme A
> <JCHEM_VEBER_RULE>
0
$$$$