allopurinol   Click here for help

GtoPdb Ligand ID: 6795

Synonyms: Aloprim® | BW-56-158 | BW-56158 | Zyloprim®
Approved drug
allopurinol is an approved drug (FDA (1966), EMA (2018))
Compound class: Synthetic organic
Comment: Marketed formulations may contain (PubChem CID 16051976).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 74.43
Molecular weight 136.04
XLogP 0.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1ncnc2c1c[nH][nH]2
Isomeric SMILES O=c1ncnc2c1c[nH][nH]2
InChI 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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1966), EMA (2018))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
International Nonproprietary Names Click here for help
INN number INN
1731 allopurinol
Synonyms Click here for help
Aloprim® | BW-56-158 | BW-56158 | Zyloprim®
Database Links Click here for help
CAS Registry No. 315-30-0
ChEMBL Ligand CHEMBL1467
DrugBank Ligand DB00437
DrugCentral Ligand 124
GtoPdb PubChem SID 178103401
PubChem CID 2094
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Wikipedia Allopurinol