hydrogen (hydrogen phosphonatooxy)phosphonate

• ChemBase ID: 1964
• Molecular Formular: H2O7P2--
• Molecular Mass: 175.959202
• Monoisotopic Mass: 175.92757566
• SMILES: OP(=O)([O-])OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)(O)[O-])O
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen (hydrogen phosphonatooxy)phosphonate
• IUPAC Traditional name: diphosphate(2-)
• Synonyms: Pyrophosphate 2-

Database IDs

• PubChem SID: 160965419; 46508771
• PubChem CID: 4995

CALCULATED PROPERTIES

• Acid pKa: 1.6826764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.9424953
• LogD (pH = 7.4): -6.8138046
• Log P: -1.4419023
• Molar Refractivity: 23.2814 cm^3
• Polarizability: 10.543314 Å^3
• Polar Surface Area: 129.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB02212

Drug information: experimental