4-[1-(2-ethanoylsulfanylethyl)pyrrolidin-1-ium-1-yl]-2-oxidanyl-2-phosphono-butanoic acid bromide

Systemtic Name: 4-[1-(2-ethanoylsulfanylethyl)pyrrolidin-1-ium-1-yl]-2-oxidanyl-2-phosphono-butanoic acid bromide Openeye Name: 4-[1-(2-acetylsulfanylethyl)pyrrolidin-1-ium-1-yl]-2-hydroxy-2-phosphono-butanoic acid bromide CAS Name: 4-[1-[2-(acetylthio)ethyl]-1-pyrrolidin-1-iumyl]-2-hydroxy-2-phosphonobutanoic acid bromide IUPAC Name: 4-[1-(2-acetylsulfanylethyl)pyrrolidin-1-ium-1-yl]-2-hydroxy-2-phosphonobutanoic acid bromide Traditional Name: 4-[1-[2-(acetylthio)ethyl]pyrrolidin-1-ium-1-yl]-2-hydroxy-2-phosphono-butyric acid bromide Formula: C12H23BrNO7PS MolecularWeight: 436.256281

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC[N+]1(CCCC1)CCC(C(=O)O)(O)P(=O)(O)O.[Br-]

Isomeric SMILES

CC(=O)SCC[N+]1(CCCC1)CCC(C(=O)O)(O)P(=O)(O)O.[Br-]

InChI

InChI=1S/C12H22NO7PS.BrH/c1-10(14)22-9-8-13(5-2-3-6-13)7-4-12(17,11(15)16)21(18,19)20;/h17H,2-9H2,1H3,(H2-,15,16,18,19,20);1H