allopurinol   

GtoPdb Ligand ID: 6795

Synonyms: Aloprim® | BW-56-158 | BW-56158 | Zyloprim®
allopurinol is an approved drug (FDA (1966), EMA (2018))
Compound class: Synthetic organic
Comment: Marketed formulations may contain (PubChem CID 16051976).
2D Structure
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Physico-chemical Properties
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
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
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
1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
International Nonproprietary Names
INN number INN
1731 allopurinol
Synonyms
Aloprim® | BW-56-158 | BW-56158 | Zyloprim®
Database Links
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