2-[[2-methyl-3-oxidanylidene-5-(phosphonooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanedioic acid

Systemtic Name: 2-[[2-methyl-3-oxidanylidene-5-(phosphonooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanedioic acid Openeye Name: 2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanedioic acid CAS Name: 2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-4-pyridin-1-iumylidene]methylamino]butanedioic acid IUPAC Name: 2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanedioic acid Traditional Name: 2-[[3-keto-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-ylidene]methylamino]succinic acid Formula: C12H16N2O9P+ MolecularWeight: 363.237201

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C=C(C(=CNC(CC(=O)O)C(=O)O)C1=O)COP(=O)(O)O

Isomeric SMILES

CC1=[NH+]C=C(C(=CNC(CC(=O)O)C(=O)O)C1=O)COP(=O)(O)O

InChI

InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,14H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1