disodium [2-(4,5-dimethylimidazol-1-yl)-1-oxidanyl-1-phosphonato-ethyl]phosphonic acid dihydrate

Systemtic Name: disodium [2-(4,5-dimethylimidazol-1-yl)-1-oxidanyl-1-phosphonato-ethyl]phosphonic acid dihydrate Openeye Name: disodium [2-(4,5-dimethylimidazol-1-yl)-1-hydroxy-1-phosphonato-ethyl]phosphonic acid dihydrate CAS Name: disodium [2-(4,5-dimethyl-1-imidazolyl)-1-hydroxy-1-phosphonatoethyl]phosphonic acid dihydrate IUPAC Name: disodium [2-(4,5-dimethylimidazol-1-yl)-1-hydroxy-1-phosphonatoethyl]phosphonic acid dihydrate Traditional Name: disodium [2-(4,5-dimethylimidazol-1-yl)-1-hydroxy-1-phosphonato-ethyl]phosphonic acid dihydrate Formula: C7H16N2Na2O9P2 MolecularWeight: 380.137002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C=N1)CC(O)(P(=O)(O)O)P(=O)([O-])[O-])C.O.O.[Na+].[Na+]

Isomeric SMILES

CC1=C(N(C=N1)CC(O)(P(=O)(O)O)P(=O)([O-])[O-])C.O.O.[Na+].[Na+]

InChI

InChI=1S/C7H14N2O7P2.2Na.2H2O/c1-5-6(2)9(4-8-5)3-7(10,17(11,12)13)18(14,15)16;;;;/h4,10H,3H2,1-2H3,(H2,11,12,13)(H2,14,15,16);;;2*1H2/q;2*+1;;/p-2