Mrv1572004221603332D          

 11 11  0  0  0  0            999 V2000
   -1.4858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -1.4850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017110

> <DATABASE_NAME>
chemdb

> <SMILES>
O.SC1=NC=NC2NC=NC12

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-4H,(H,6,7)(H,8,9,10);1H2

> <INCHI_KEY>
IFEFZCPXSZSSQI-UHFFFAOYSA-N

> <FORMULA>
C5H8N4OS

> <MOLECULAR_WEIGHT>
172.21

> <EXACT_MASS>
172.041882068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.133391155666487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-dihydro-4H-purine-6-thiol hydrate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.07435444597682614

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.423123733393556

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1575078455167525

> <JCHEM_PKA_STRONGEST_BASIC>
5.579448638029997

> <JCHEM_POLAR_SURFACE_AREA>
49.11

> <JCHEM_REFRACTIVITY>
38.9555

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydro-4H-purine-6-thiol hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Mercaptopurine monohydrate

> <CAS>
6112-76-1

$$$$