(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid

• ChemBase ID: 125405
• Molecular Formular: C3H7O7P
• Molecular Mass: 186.057241
• Monoisotopic Mass: 185.99293919
• SMILES: C([C@H](C(=O)O)O)OP(=O)(O)O
• Canonical SMILES: OC(=O)[C@@H](COP(=O)(O)O)O
• InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
• InChIKey: OSJPPGNTCRNQQC-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-3-(phosphonooxy)propanoic acid
• IUPAC Traditional name: D-glycerate 3-phosphate
• Synonyms: 3-Phosphoglyceric acid

Database IDs

• CAS Number: 820-11-1
• PubChem SID: 162219755
• PubChem CID: 439183
• CHEBI ID: 17794
• CHEMBL: 1160563
• Chemspider ID: 388326
• Wikipedia Title: 3-Phosphoglyceric_acid

CALCULATED PROPERTIES

• Acid pKa: 1.3022122
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.057131
• LogD (pH = 7.4): -8.3535385
• 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