2,8-Dihydroxyadenine.mol
  Mrv0541 02231218302D          

 12 13  0  0  0  0            999 V2000
    1.4045    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.2375    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
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000401

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)

> <INCHI_KEY>
XFBOJHLYDJZYSP-UHFFFAOYSA-N

> <FORMULA>
C5H5N5O2

> <MOLECULAR_WEIGHT>
167.1255

> <EXACT_MASS>
167.044324429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.539623898754055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-7H-purine-2,8-diol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.18243515300000007

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12798008799544

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781372896969097

> <JCHEM_PKA_STRONGEST_BASIC>
0.7029191532141572

> <JCHEM_POLAR_SURFACE_AREA>
120.94

> <JCHEM_REFRACTIVITY>
41.60059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2,8-dihydroxypurine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000401

> <GENERIC_NAME>
2,8-Dihydroxyadenine

> <SYNONYMS>
(6R)-2,6-2,8-Dihydroxyadenine; 2,8-Dihydroxyadenine; 2,8-Dioxyadenine; 6-Amino-1H-purine-2,8(3H,7H)-dione; 6-Amino-2,8-dihydroxypurine; 6-amino-7H-purine-2,8-diol; 6-amino-purine-2,8-diol; dimethyloctanoate; dimethyloctanoic acid

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