437
  Mrv0541 02231214412D          

 10 11  0  0  0  0            999 V2000
    2.3645    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3477

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1N=CN=C2NNC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
OFCNXPDARWKPPY-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.665587273192898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.7583063776666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.529859254148572

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.828742070600279

> <JCHEM_PKA_STRONGEST_BASIC>
2.5670119659248782

> <JCHEM_POLAR_SURFACE_AREA>
65.85

> <JCHEM_REFRACTIVITY>
54.24260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ALLO

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3477

> <NAME>
Allopurinol

> <CAS>
315-30-0

> <SYNONYMS>
1,5-Dihydro-4H-pyrazolo(3,4-D)pyrimidin-4-one; 1,5-Dihydro-4H-pyrazolo(3,4-D)pyrimidine-4-one; 1H-Pyrazolo(3,4-D)pyrimidin-4-ol; 4'-Hydroxypyrazolol(3,4-D)pyrimidine; 4-HPP; 4-Hydroxy-1H-pyrazolo(3,4-D)pyrimidine; 4-Hydroxy-3,4-pyrazolopyrimidine; 4-Hydroxypyrazolo(3,4-D)pyrimidine; 4-Hydroxypyrazolopyrimidine; 4-Hydroxypyrazolyl(3,4-D)pyrimidine; 4H-Pyrazolo(3,4-D)pyrimidin-4-one; Adenock; AL-100; Allohexal; Allopurinolum; Alloril; Aloprim; Alopurinol; Aluron; Milurit; Progout; Zyloprim; Zyloric; Zyrik

> <TYPES>
Organic Compound; Amide; Drug; Antimetabolite; Enzyme Inhibitor; Free Radical Scavenger; Gout Suppressant; Metabolite; Synthetic Compound

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