[2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-ethyl]phosphonic acid CAS Name: [2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(3-methyl-1,4-dihydropyrimidin-3-ium-6-yl)-1-phosphono-ethyl]phosphonic acid Formula: C7H15N2O6P2+ MolecularWeight: 285.151322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H14N2O6P2/c1-9-3-2-6(8-5-9)4-7(16(10,11)12)17(13,14)15/h2,5,7H,3-4H2,1H3,(H4,10,11,12,13,14,15)/p+1