[1-phosphono-2-[1-(2-sulfanylethyl)pyridin-1-ium-3-yl]ethyl]phosphonic acid

Systemtic Name: [1-phosphono-2-[1-(2-sulfanylethyl)pyridin-1-ium-3-yl]ethyl]phosphonic acid Openeye Name: [1-phosphono-2-[1-(2-sulfanylethyl)pyridin-1-ium-3-yl]ethyl]phosphonic acid CAS Name: [2-[1-(2-mercaptoethyl)-3-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid IUPAC Name: [1-phosphono-2-[1-(2-sulfanylethyl)pyridin-1-ium-3-yl]ethyl]phosphonic acid Traditional Name: [2-[1-(2-mercaptoethyl)pyridin-1-ium-3-yl]-1-phosphono-ethyl]phosphonic acid Formula: C9H16NO6P2S+ MolecularWeight: 328.238962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CCS)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=CC(=C[N+](=C1)CCS)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C9H15NO6P2S/c11-17(12,13)9(18(14,15)16)6-8-2-1-3-10(7-8)4-5-19/h1-3,7,9H,4-6H2,(H4-,11,12,13,14,15,16,19)/p+1