3-[1-(2-ethanoylsulfanylethyl)-1-methyl-piperidin-1-ium-3-yl]-2-oxidanyl-2-phosphono-propanoic acid

Systemtic Name: 3-[1-(2-ethanoylsulfanylethyl)-1-methyl-piperidin-1-ium-3-yl]-2-oxidanyl-2-phosphono-propanoic acid Openeye Name: 3-[1-(2-acetylsulfanylethyl)-1-methyl-piperidin-1-ium-3-yl]-2-hydroxy-2-phosphono-propanoic acid CAS Name: 3-[1-[2-(acetylthio)ethyl]-1-methyl-3-piperidin-1-iumyl]-2-hydroxy-2-phosphonopropanoic acid IUPAC Name: 3-[1-(2-acetylsulfanylethyl)-1-methylpiperidin-1-ium-3-yl]-2-hydroxy-2-phosphonopropanoic acid Traditional Name: 3-[1-[2-(acetylthio)ethyl]-1-methyl-piperidin-1-ium-3-yl]-2-hydroxy-2-phosphono-propionic acid Formula: C13H25NO7PS+ MolecularWeight: 370.378861

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC[N+]1(CCCC(C1)CC(C(=O)O)(O)P(=O)(O)O)C

Isomeric SMILES

CC(=O)SCC[N+]1(CCCC(C1)CC(C(=O)O)(O)P(=O)(O)O)C

InChI

InChI=1S/C13H24NO7PS/c1-10(15)23-7-6-14(2)5-3-4-11(9-14)8-13(18,12(16)17)22(19,20)21/h11,18H,3-9H2,1-2H3,(H2-,16,17,19,20,21)/p+1