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
> <DRUGBANK_ID>
DB00437

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Allopurinol

> <SYNONYMS>
Allopurinol Sodium; Allopurinolum [INN-Latin]; Alopurinol [INN-Spanish]

> <BRANDS>
7HP; Adenock; Ailural; Allo-Puren; Allohexal; Allopur; Allozym; Allural; Aloprim; Aloral; Alositol; Aluline; Anoprolin; Anzief; Apo-Allopurinol; Apulonga; Apurin; Apurol; Atisuril; Bleminol; Bloxanth; Caplenal; Cellidrin; Cosuric; Dabrosin; Dabroson; Dura Al; Embarin; Epidropal; Epuric; Foligan; Geapur; Gichtex; Gotax; Hamarin; Hexanuret; HPP; Ketanrift; Ketobun-A; Ledopur; Lopurin; Lysuron; Milurit; Miniplanor; Monarch; Nektrohan; Progout; Purinol; Remid; Riball; Sigapurol; Suspendol; Takanarumin; Urbol; Uricemil; Uriprim; Uripurinol; Uritas; Urobenyl; Urolit; Urosin; Urtias; Urtias 100; Xanturat; Zyloprim; Zyloric

> <CHEMICAL_FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

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

> <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>
InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
16.53

> <ALOGPS_LOGP>
-1.7

> <JCHEM_LOGP>
-1.8

> <ALOGPS_LOGS>
-1.4

> <JCHEM_POLARIZABILITY>
11.67

> <JCHEM_POLAR_SURFACE_AREA>
65.85

> <JCHEM_REFRACTIVITY>
54.24

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

$$$$