3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid

Systemtic Name: 3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid Openeye Name: 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]benzoic acid CAS Name: 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]benzoic acid IUPAC Name: 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid Traditional Name: 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]benzoic acid Formula: C15H17N2O7P MolecularWeight: 368.278441

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=C1O)CNC2=CC=CC(=C2)C(=O)O)COP(=O)(O)O

Isomeric SMILES

CC1=NC=C(C(=C1O)CNC2=CC=CC(=C2)C(=O)O)COP(=O)(O)O

InChI

InChI=1S/C15H17N2O7P/c1-9-14(18)13(11(6-16-9)8-24-25(21,22)23)7-17-12-4-2-3-10(5-12)15(19)20/h2-6,17-18H,7-8H2,1H3,(H,19,20)(H2,21,22,23)