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CHEBI:93304 - 4-methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester

ChEBI IDCHEBI:93304
ChEBI Name4-methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
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FormulaC18H13N3O6S
Net Charge0
Average Mass399.384
Monoisotopic Mass399.05251
SMILESCc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3
InChIKeyADBWXKRHRFJRHX-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-methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester (CHEBI:93304) is a nitrobenzoic acid (CHEBI:25553)
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LSM-3660LINCS