Mrv1718003261812262D          

 27 29  0  0  0  0            999 V2000
   -0.9160   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.4401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5756    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0209   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.3601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2900    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    1.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -2.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -2.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.0744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -1.4069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -2.7418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
 17  7  1  0  0  0  0
 19  1  1  0  0  0  0
  4 20  1  0  0  0  0
 10 20  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  4 24  1  6  0  0  0
  6 25  1  1  0  0  0
 26  7  1  0  0  0  0
 10 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(S)=S)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1

> <INCHI_KEY>
RPDDEEQJNPPYRG-CPTYKQRNSA-N

> <FORMULA>
C10H14N5O5PS2

> <MOLECULAR_WEIGHT>
379.352

> <EXACT_MASS>
379.017396475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00364831589725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanyl-lambda5-phosphanethione

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-2.8633913683359054

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252522143170995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3110268811755517

> <JCHEM_PKA_STRONGEST_BASIC>
3.919048582411857

> <JCHEM_POLAR_SURFACE_AREA>
148.76999999999998

> <JCHEM_REFRACTIVITY>
86.05060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanyl-lambda5-phosphanethione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03011

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-(Dithio)Phosphate

$$$$