Mrv0541 02241203492D          

 10 11  0  0  0  0            999 V2000
    7.3940   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650  -10.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -9.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -9.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012182

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=NC2N=CN=CC2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
GIKQOZJNGHZXSN-UHFFFAOYSA-N

> <FORMULA>
C5H6N4O

> <MOLECULAR_WEIGHT>
138.1273

> <EXACT_MASS>
138.054160834

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.073929329529472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.6685207086666665

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.104721089633973

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62182526462898

> <JCHEM_PKA_STRONGEST_BASIC>
3.374058068572998

> <JCHEM_POLAR_SURFACE_AREA>
69.34

> <JCHEM_REFRACTIVITY>
33.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012182

> <GENERIC_NAME>
8-Hydroxypurine

$$$$