(phosphonatooxy)phosphonate

• ChemBase ID: 3779
• Molecular Formular: O7P2----
• Molecular Mass: 173.943322
• Monoisotopic Mass: 173.9119256
• SMILES: [O-]P(=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-4
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: (phosphonatooxy)phosphonate
• IUPAC Traditional name: diphosphate
• Synonyms: Diphosphate

Database IDs

• CAS Number: 2466-09-3
• PubChem SID: 160967216; 46507760
• PubChem CID: 644102

CALCULATED PROPERTIES

• Acid pKa: 1.6826764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.945248
• LogD (pH = 7.4): -6.9029593
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB04160

Drug information: experimental