2-[[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylamino]-3-(4-phosphonooxyphenyl)propanoic acid

Systemtic Name: 2-[[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylamino]-3-(4-phosphonooxyphenyl)propanoic acid Openeye Name: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylamino]-3-(4-phosphonooxyphenyl)propanoic acid CAS Name: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(4-phosphonooxyphenyl)propanoic acid IUPAC Name: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]-3-(4-phosphonooxyphenyl)propanoic acid Traditional Name: 2-[(3-hydroxy-2-methyl-5-methylol-4-pyridyl)methylamino]-3-(4-phosphonooxyphenyl)propionic acid Formula: C17H21N2O8P MolecularWeight: 412.331001

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=C1O)CNC(CC2=CC=C(C=C2)OP(=O)(O)O)C(=O)O)CO

Isomeric SMILES

CC1=NC=C(C(=C1O)CNC(CC2=CC=C(C=C2)OP(=O)(O)O)C(=O)O)CO

InChI

InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(9-20)7-18-10)8-19-15(17(22)23)6-11-2-4-13(5-3-11)27-28(24,25)26/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)