[3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-3-oxidanyl-1-phosphono-propyl]phosphonic acid chloride

Systemtic Name: [3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-3-oxidanyl-1-phosphono-propyl]phosphonic acid chloride Openeye Name: [3-hydroxy-3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-propyl]phosphonic acid chloride CAS Name: [3-hydroxy-3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphonopropyl]phosphonic acid chloride IUPAC Name: [3-hydroxy-3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphonopropyl]phosphonic acid chloride Traditional Name: [3-hydroxy-3-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-propyl]phosphonic acid chloride Formula: C8H17ClN2O7P2 MolecularWeight: 350.630302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CNC(=CC1)C(CC(P(=O)(O)O)P(=O)(O)O)O.[Cl-]

Isomeric SMILES

C[N+]1=CNC(=CC1)C(CC(P(=O)(O)O)P(=O)(O)O)O.[Cl-]

InChI

InChI=1S/C8H16N2O7P2.ClH/c1-10-3-2-6(9-5-10)7(11)4-8(18(12,13)14)19(15,16)17;/h2,5,7-8,11H,3-4H2,1H3,(H4,12,13,14,15,16,17);1H