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CHEBI:92965 - 4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester

ChEBI IDCHEBI:92965
ChEBI Name4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
Stars
DownloadsMolfile
FormulaC17H11N3O6S
Net Charge0
Average Mass385.357
Monoisotopic Mass385.03686
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
InChIKeyUASIRTUMPRQVFY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester (CHEBI:92965) is a nitrobenzoic acid (CHEBI:25553)
Manual XrefsDatabases
LSM-3228LINCS