[3-(2-ethanoylsulfanylethyl)-6-phosphono-1,2-dihydrocyclopenta[b]pyridin-6-yl]phosphonic acid

Systemtic Name: [3-(2-ethanoylsulfanylethyl)-6-phosphono-1,2-dihydrocyclopenta[b]pyridin-6-yl]phosphonic acid Openeye Name: [3-(2-acetylsulfanylethyl)-6-phosphono-1,2-dihydrocyclopenta[b]pyridin-6-yl]phosphonic acid CAS Name: [3-[2-(acetylthio)ethyl]-6-phosphono-1,2-dihydrocyclopenta[b]pyridin-6-yl]phosphonic acid IUPAC Name: [3-(2-acetylsulfanylethyl)-6-phosphono-1,2-dihydrocyclopenta[b]pyridin-6-yl]phosphonic acid Traditional Name: [3-[2-(acetylthio)ethyl]-6-phosphono-1,2-dihydro-1-pyrindin-6-yl]phosphonic acid Formula: C12H17NO7P2S MolecularWeight: 381.278402

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1=CC2=CC(C=C2NC1)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC(=O)SCCC1=CC2=CC(C=C2NC1)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H17NO7P2S/c1-8(14)23-3-2-9-4-10-5-12(21(15,16)17,22(18,19)20)6-11(10)13-7-9/h4-6,13H,2-3,7H2,1H3,(H2,15,16,17)(H2,18,19,20)