Mrv1909 01142021232D          

 32 34  0  0  0  0            999 V2000
   -1.3260   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -0.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1655    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6109    0.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1655    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5944    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    1.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    3.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    4.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -4.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -3.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -3.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -3.2286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -1.9232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.2796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    1.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
  9 15  1  1  0  0  0
  5 16  1  6  0  0  0
 17  8  1  0  0  0  0
 23  1  1  0  0  0  0
  3 24  1  0  0  0  0
  9 24  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
  6 28  1  6  0  0  0
  3 29  1  6  0  0  0
  5 30  1  1  0  0  0
  6 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01007

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(S)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(28)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16,28H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
WMZZSTIJXUGJNH-UUOKFMHZSA-N

> <FORMULA>
C10H15N5O10P2S

> <MOLECULAR_WEIGHT>
459.26

> <EXACT_MASS>
459.001486873

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.43354881981914

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4358086994352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-4-sulfanyloxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-4.598202931533383

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.769278122388139

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.667805215552508

> <JCHEM_PKA_STRONGEST_BASIC>
20.39999081820285

> <JCHEM_POLAR_SURFACE_AREA>
229.03999999999996

> <JCHEM_REFRACTIVITY>
102.9512

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01007

> <NAME>
Thioguanine diphosphate

$$$$