Mrv0541 02231215472D          

 32 34  0  0  1  0            999 V2000
   -6.4235    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5963   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.6394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3157   -1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0714   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01864

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=S)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=XOFLBQFBSOEHOG-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62977293250881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
538.967815849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-2.8126190595520018

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
539.246

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9667923694842502

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9068175119669237

> <JCHEM_PKA_STRONGEST_BASIC>
1.4585695871786133

> <JCHEM_POLAR_SURFACE_AREA>
277.73999999999995

> <JCHEM_REFRACTIVITY>
105.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Guanosine-Diphosphate-Monothiophosphate

$$$$