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Chemical substance record

Allopurinol

315-30-0C₅H₄N₄O136.114 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	315-30-0	ChEBI ↗
Molecular formula	C₅H₄N₄O	ChEBI ↗
Molar mass	136.114 g/mol	ChEBI ↗
Monoisotopic mass	136.03851 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:40279	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	136.11 g/mol	PubChem ↗
Exact mass	136.03851076 Da	PubChem ↗
Computed XLogP	-0.7	PubChem ↗
Topological polar surface area (Å²)	70.1	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	0	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

allopurinol

IUPAC name

1H-pyrazolo[3,4-d]pyrimidin-4-ol

InChIKey

OFCNXPDARWKPPY-UHFFFAOYSA-N

SMILES

Oc1ncnc2nncc12

InChI

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

Names & synonyms

1H-pyrazolo[3,4-d]pyrimidin-4-ol

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

organic heterobicyclic compoundChEBI parent class · 27171 ↗nucleobase analogueChEBI parent class · 67142 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

antitubercular agentantimetaboliteantipsychotic agenthypoglycemic agentcardiovascular drugantineoplastic agentEC 1.17.3.2 (xanthine oxidase) inhibitorantihypertensive agentgout suppressantradical scavenger

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00734678 mol

Uses 136.114 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 5 atoms

44.12%

N

Nitrogen · 4 atoms

41.16%

O

Oxygen · 1 atom

11.75%

H

Hydrogen · 4 atoms

2.96%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Allopurinol enhances adenine nucleotide levels and improves myocardial function in isolated hypoxic rat heart. ↗Biochemistry. Biokhimiia · 2001 Mar · PMID 11333159

Superoxide radical production by allopurinol and xanthine oxidase. ↗Biochemical pharmacology · 2006 Jun 14 · PMID 16650385

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:40279

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 135401907 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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