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

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ChEBI Name 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
ChEBI ID CHEBI:83538
ChEBI ASCII Name 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
Definition A member of the class of cytidines that is a metabolite of the drug capecitabine.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C13H16FN3O6
Net Charge 0
Average Mass 329.28100
Monoisotopic Mass 329.102
InChI InChI=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
InChIKey NWJBWNIUGNXJGO-TYMILSLVSA-N
SMILES C[C@H]1OC([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(F)c(N)nc1=O
Roles Classification
Biological Role(s): marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
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ChEBI Ontology
Outgoing 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 Numbers Types Sources
161599-46-8 CAS Registry Number ChemIDplus
8573279 Reaxys Registry Number Reaxys
Last Modified
19 November 2014