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CHEBI:83538 - 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine

ChEBI IDCHEBI:83538
ChEBI Name2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
Stars
ASCII Name2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
DefinitionA member of the class of cytidines that is a metabolite of the drug capecitabine.
Last Modified19 November 2014
DownloadsMolfile
FormulaC13H16FN3O6
Net Charge0
Average Mass329.284
Monoisotopic Mass329.10231
SMILESCC(=O)O[C@@H]1[C@@H](C)OC(n2cc(F)c(N)nc2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12?/m1/s1
InChIKeyNWJBWNIUGNXJGO-TYMILSLVSA-N
Roles Classification
Biological Role:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (CHEBI:83538) has role marine xenobiotic metabolite (CHEBI:83399)
2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (CHEBI:83538) is a acetate ester (CHEBI:47622)
2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (CHEBI:83538) is a cytidines (CHEBI:23524)
2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (CHEBI:83538) is a organofluorine compound (CHEBI:37143)
IUPAC Name 
2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
Registry NumbersSources
Reaxys:8573279Reaxys
CAS:161599-46-8ChemIDplus