[2-hydroxy-3-oxo-3-(phosphonooxy)propoxy]phosphonic acid

• ChemBase ID: 125122
• Molecular Formular: C3H8O10P2
• Molecular Mass: 266.037142
• Monoisotopic Mass: 265.95926972
• SMILES: O=C(OP(=O)(O)O)C(O)COP(=O)(O)O
• Canonical SMILES: O=C(C(COP(=O)(O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)
• InChIKey: LJQLQCAXBUHEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-oxo-3-(phosphonooxy)propoxy]phosphonic acid
• IUPAC Traditional name: 2-hydroxy-3-oxo-3-(phosphonooxy)propoxyphosphonic acid
• Synonyms: 1,3-Diphosphoglycerate; Glycerate-1,3-bisphosphate; Glycerate-1,3-biphosphate; 1,3-Biphosphoglycerate; 3-Phosphoglyceroyl phosphate; Glyceric acid-1,3-diphosphate; 1,3-Bisphosphoglyceric acid

Database IDs

• CAS Number: 1981-49-3
• PubChem SID: 162219472
• PubChem CID: 683
• Chemspider ID: 663
• Wikipedia Title: 1,3-Bisphosphoglyceric_acid

CALCULATED PROPERTIES

• Acid pKa: 1.0092438
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.152294
• LogD (pH = 7.4): -9.198642
• Log P: -2.2961707
• Molar Refractivity: 42.4161 cm^3
• Polarizability: 17.807507 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true