Mrv1909 11061922342D          

 20 22  0  0  0  0            999 V2000
   -3.2448    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.2881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9344    0.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2465   -1.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.6717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0312   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.0032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4867    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02158

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CNC2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1

> <INCHI_KEY>
YLCQGEBEQIBOOJ-BOFBLULFSA-N

> <FORMULA>
C12H19N5O2S

> <MOLECULAR_WEIGHT>
297.377

> <EXACT_MASS>
297.125945567

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.0261129092401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.3643883266666663

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.540730402246133

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.925596625854853

> <JCHEM_PKA_STRONGEST_BASIC>
8.375370763155612

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
79.1663

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02158

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S,4R,5S)-2-(4-Amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]-3,4-pyrrolidinediol

$$$$