3-hydroxy-2-(phosphonooxy)propanoic acid

• ChemBase ID: 125291
• Molecular Formular: C3H7O7P
• Molecular Mass: 186.057241
• Monoisotopic Mass: 185.99293919
• SMILES: O=P(O)(O)OC(C(=O)O)CO
• Canonical SMILES: OCC(C(=O)O)OP(=O)(O)O
• InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
• InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(phosphonooxy)propanoic acid
• IUPAC Traditional name: 2-phosphoglyceric acid
• Synonyms: 2PG; 2-Phosphoglyceric acid

Database IDs

• CAS Number: 2553-59-5
• PubChem SID: 162219641
• PubChem CID: 59
• Chemspider ID: 58
• Wikipedia Title: 2-Phosphoglyceric_acid

CALCULATED PROPERTIES

• Acid pKa: 0.8080624
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1420994
• LogD (pH = 7.4): -8.765702
• Log P: -1.6423055
• Molar Refractivity: 31.2564 cm^3
• Polarizability: 12.95952 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true