[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl 2-[(2,3-dimethylphenyl)amino]-5-sulfooxy-benzoate

Systemtic Name: [4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl 2-[(2,3-dimethylphenyl)amino]-5-sulfooxy-benzoate Openeye Name: [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl 2-(2,3-dimethylanilino)-5-sulfooxy-benzoate CAS Name: 2-(2,3-dimethylanilino)-5-sulfooxybenzoic acid [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl ester IUPAC Name: [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl 2-(2,3-dimethylanilino)-5-sulfooxybenzoate Traditional Name: 2-(2,3-dimethylanilino)-5-sulfoxy-benzoic acid (5-hydroxy-6-methyl-4-methylol-3-pyridyl)methyl ester Formula: C23H24N2O8S MolecularWeight: 488.51026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC2=C(C=C(C=C2)OS(=O)(=O)O)C(=O)OCC3=CN=C(C(=C3CO)O)C)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC2=C(C=C(C=C2)OS(=O)(=O)O)C(=O)OCC3=CN=C(C(=C3CO)O)C)C

InChI

InChI=1S/C23H24N2O8S/c1-13-5-4-6-20(14(13)2)25-21-8-7-17(33-34(29,30)31)9-18(21)23(28)32-12-16-10-24-15(3)22(27)19(16)11-26/h4-10,25-27H,11-12H2,1-3H3,(H,29,30,31)