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Chemical substance record

Flucytosine

2022-85-7C4H4FN3O129.094 g/mol
Organic/Inorganic Small MoleculeChEBI source record

An organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values
CAS number2022-85-7ChEBI ↗
Molecular formulaC4H4FN3OChEBI ↗
Molar mass129.094 g/molChEBI ↗
Monoisotopic mass129.03384 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:5100ChEBI ↗

Cross-source molecular data

PubChem
Molar mass129.09 g/molPubChem ↗
Exact mass129.03383992 DaPubChem ↗
Computed XLogP-0.9PubChem ↗
Topological polar surface area (Ų)67.5PubChem ↗
H-bond donors2PubChem ↗
H-bond acceptors3PubChem ↗
Rotatable bonds0PubChem ↗

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

Copy any identifier
flucytosine
4-amino-5-fluoropyrimidin-2(1H)-one
XRECTZIEBJDKEO-UHFFFAOYSA-N
Nc1nc(=O)ncc1F
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

Names & synonyms

4-amino-5-fluoropyrimidin-2(1H)-oneAncotilflucytosinaflucytosinum

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

Classification & relationships

ChEBI ontology
organofluorine compoundChEBI parent class · 37143 ↗pyrimidoneChEBI parent class · 38337 ↗aminopyrimidineChEBI parent class · 38338 ↗nucleoside analogueChEBI parent class · 60783 ↗pyrimidine antifungal drugChEBI parent class · 87205 ↗
organofluorine compoundorganic heterocyclic compoundorganic molecular entity

Roles recorded in ChEBI

antimicrobial agentantiinfective agentantineoplastic agentantihypertensive agentprodrug

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
Equivalent amount
0.00774629 mol

Uses 129.094 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 · 4 atoms
37.22%
N
Nitrogen · 3 atoms
32.55%
F
Fluorine · 1 atom
14.72%
O
Oxygen · 1 atom
12.39%
H
Hydrogen · 4 atoms
3.12%

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
Systemic antifungal agents. ↗Indian journal of pediatrics · 2001 Jul · PMID 11519290
Insect population control using female specific pro-drug activation. ↗Insect biochemistry and molecular biology · 2004 Feb · PMID 14871609
US2802005 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
US2945038 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
US3040026 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:5100

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

NCBI PubChem · CID 3366 · 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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