pentadecasodium (2-imidazol-1-yl-1-oxidanyl-1-phosphonato-ethyl)-oxidanyl-phosphinate dihydrate

Systemtic Name: pentadecasodium (2-imidazol-1-yl-1-oxidanyl-1-phosphonato-ethyl)-oxidanyl-phosphinate dihydrate Openeye Name: pentadecasodium hydroxy-(1-hydroxy-2-imidazol-1-yl-1-phosphonato-ethyl)phosphinate dihydrate CAS Name: pentadecasodium hydroxy-[1-hydroxy-2-(1-imidazolyl)-1-phosphonatoethyl]phosphinate dihydrate IUPAC Name: pentadecasodium hydroxy-(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphinate dihydrate Traditional Name: pentadecasodium hydroxy-(1-hydroxy-2-imidazol-1-yl-1-phosphonato-ethyl)phosphinate dihydrate Formula: C25H39N10Na15O37P10 MolecularWeight: 1726.20612

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/5C5H10N2O7P2.15Na.2H2O/c5*8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;;;;;;;;;;;;/h5*1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;;;;;;;;;;;;;;2*1H2/q;;;;;15*+1;;/p-15