2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]pentanedioic acid

Systemtic Name: 2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]pentanedioic acid Openeye Name: 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]pentanedioic acid CAS Name: 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]pentanedioic acid IUPAC Name: 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]pentanedioic acid Traditional Name: 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1,4-dihydropyridin-1-ium-4-yl]methylamino]glutaric acid Formula: C13H22N2O9P+ MolecularWeight: 381.295541

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C[NH2+]1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O

Isomeric SMILES

CC1=C(C(C(=C[NH2+]1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O

InChI

InChI=1S/C13H21N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,9-10,14-15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1