4-[[2-methyl-3-oxidanylidene-5-(phosphonatooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanoate

Systemtic Name: 4-[[2-methyl-3-oxidanylidene-5-(phosphonatooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanoate Openeye Name: 4-[[2-methyl-3-oxo-5-(phosphonatooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanoate CAS Name: 4-[[2-methyl-3-oxo-5-(phosphonatooxymethyl)-4-pyridin-1-iumylidene]methylamino]butanoate IUPAC Name: 4-[[2-methyl-3-oxo-5-(phosphonatooxymethyl)pyridin-1-ium-4-ylidene]methylamino]butanoate Traditional Name: 4-[[3-keto-2-methyl-5-(phosphatomethyl)pyridin-1-ium-4-ylidene]methylamino]butyrate Formula: C12H15N2O7P-2 MolecularWeight: 330.230461

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C=C(C(=CNCCCC(=O)[O-])C1=O)COP(=O)([O-])[O-]

Isomeric SMILES

CC1=[NH+]C=C(C(=CNCCCC(=O)[O-])C1=O)COP(=O)([O-])[O-]

InChI

InChI=1S/C12H17N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5-6,13H,2-4,7H2,1H3,(H,15,16)(H2,18,19,20)/p-2