Chemical substance record

Doxofylline

69975-86-6C₁₁H₁₄N₄O₄266.257 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	69975-86-6	ChEBI ↗
Molecular formula	C₁₁H₁₄N₄O₄	ChEBI ↗
Molar mass	266.257 g/mol	ChEBI ↗
Monoisotopic mass	266.1015 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:94714	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	266.25 g/mol	PubChem ↗
Exact mass	266.10150494 Da	PubChem ↗
Computed XLogP	-0.9	PubChem ↗
Topological polar surface area (Å²)	76.9	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	5	PubChem ↗
Rotatable bonds	2	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

doxofylline

IUPAC name

7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

InChIKey

HWXIGFIVGWUZAO-UHFFFAOYSA-N

SMILES

Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

Names & synonyms

7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dionedoxofilinadoxofyllinum

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

Classification & relationships

ChEBI ontology

oxopurineChEBI parent class · 25810 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

bronchodilator agentanti-asthmatic drugantitussiveanti-asthmatic agent

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

0.00375577 mol

Uses 266.257 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 · 11 atoms

49.62%

O

Oxygen · 4 atoms

24.04%

N

Nitrogen · 4 atoms

21.04%

H

Hydrogen · 14 atoms

5.30%

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

Doxofylline: a new generation xanthine bronchodilator devoid of major cardiovascular adverse effects. ↗Current medical research and opinion · 2001 · PMID 11268710

Doxofylline: a promising methylxanthine derivative for the treatment of asthma and chronic obstructive pulmonary disease. ↗Expert opinion on pharmacotherapy · 2009 Oct · PMID 19678793

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:94714

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

Additional molecular descriptorsNCBI PubChem · CID 50942 · 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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