Chemical identity

Defluoro Capecitabine

CAS 216450-02-1 · C15H23N3O6

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-09321
PubChem CID53718633
NameDefluoro Capecitabine
CAS RN216450-02-1
Molecular formulaC15H23N3O6
Molecular weight341.36 g/mol
IUPAC namepentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate
InChIKeyCFRLAJNTTLUNSK-OJAKKHQRSA-N

02Structure identifiers

2D structurePubChem CID 53718633
Two-dimensional chemical structure of Defluoro Capecitabine, CAS 216450-02-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres4
Unassigned stereocentres0
Ring count2
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCCCCOC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O
InChINot listed
Formula from structureC15H23N3O6
Molecular weight from structure341.36 g/mol

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 216450-02-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 216450-02-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Capecitabine

View API and impurity family

Other names

  • Capecitabine Impurity 3/ Defluoro Capecitabine
  • Capecitabine Impurity 3
  • Defluoro Capecitabine
  • 5'-Deoxy-N-[(pentyloxy)carbonyl]cytidine
  • 216450-02-1
  • pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
  • A3YAM59JJN
  • SCHEMBL3819648
  • Cytidine, 5'-deoxy-N-[(pentyloxy)carbonyl]-
  • Pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources