{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 3533
• Molecular Formular: H5O10P3
• Molecular Mass: 257.954983
• Monoisotopic Mass: 257.90955625
• SMILES: OP(=O)(O)OP(=O)(O)OP(=O)(O)O
• Canonical SMILES: OP(=O)(OP(=O)(O)O)OP(=O)(O)O
• InChI: InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
• InChIKey: UNXRWKVEANCORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: triphospate
• Synonyms: Triphospate

Database IDs

• PubChem SID: 46507939; 160966972
• PubChem CID: 983

CALCULATED PROPERTIES

• Acid pKa: 0.86973673
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -8.608788
• LogD (pH = 7.4): -9.583898
• Log P: -1.8637007
• Molar Refractivity: 36.3977 cm^3
• Polarizability: 15.6434555 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB03896

Drug information: experimental