8-Hydroxyadenine.mol
  Mrv0541 02231218352D          

 11 12  0  0  0  0            999 V2000
   -1.7624    0.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.4038    0.0000 O   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  1  0  0  0  0
  1  6  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000542

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC=NC2=C1NC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
RGKBRPAAQSHTED-UHFFFAOYSA-N

> <FORMULA>
C5H5N5O

> <MOLECULAR_WEIGHT>
151.1261

> <EXACT_MASS>
151.049409807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.450917479326169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-7H-purin-8-ol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.19278554733333342

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000640902975775

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.891531635117873

> <JCHEM_PKA_STRONGEST_BASIC>
5.111952418949486

> <JCHEM_POLAR_SURFACE_AREA>
100.71

> <JCHEM_REFRACTIVITY>
39.6737

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-8-hydroxypurine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000542

> <GENERIC_NAME>
8-Hydroxyadenine

> <SYNONYMS>
6-amino-1,7-dihydro-8H-Purin-8-one; 6-Amino-8-hydroxypurine; 6-amino-Purin-8(9H)-one; 6-amino-Purin-8-ol; 7,8-Dihydro-8-oxoadenine; 8-hydroxy-1H-Purin-6-amine; 8-Hydroxyadenine; 8-Oxo-7,8-dihydroadenine; 8-Oxoadenine; Oksaden; Oxaden; Oxyadenine

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