CHEBI:87740 - (S)-warfarin sodium

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ChEBI Name (S)-warfarin sodium
ChEBI ID CHEBI:87740
ChEBI ASCII Name (S)-warfarin sodium
Definition An organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide).
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C19H15NaO4
Net Charge 0
Average Mass 330.310
Monoisotopic Mass 330.08680
InChI InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m0./s1
InChIKey KYITYFHKDODNCQ-RSAXXLAASA-M
SMILES [Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]
ChEBI Ontology
Outgoing (S)-warfarin sodium (CHEBI:87740) has part (S)-warfarin(1−) (CHEBI:87744)
(S)-warfarin sodium (CHEBI:87740) is a organic sodium salt (CHEBI:38700)
(S)-warfarin sodium (CHEBI:87740) is enantiomer of (R)-warfarin sodium (CHEBI:87739)
Incoming warfarin sodium (CHEBI:10034) has part (S)-warfarin sodium (CHEBI:87740)
(R)-warfarin sodium (CHEBI:87739) is enantiomer of (S)-warfarin sodium (CHEBI:87740)
IUPAC Name
sodium 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate
Last Modified
28 August 2015