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

• ChemBase ID: 1483
• Molecular Formular: C3H7O7P
• Molecular Mass: 186.057241
• Monoisotopic Mass: 185.99293919
• SMILES: OC[C@@H](OP(=O)(O)O)C(=O)O
• Canonical SMILES: OC[C@H](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)/t2-/m1/s1
• InChIKey: GXIURPTVHJPJLF-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
• IUPAC Traditional name: 2-phosphoglyceric acid
• Synonyms: 2-Phospho-D-Glyceric Acid; 2-Phosphoglyceric Acid

Database IDs

• PubChem SID: 46506872; 160964942; 46508960
• PubChem CID: 439278

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.24
• LOG S: -0.96
• Solubility (Water): 2.03e+01 g/l

DETAILS

DrugBank - DB01709

Drug information: experimental

DrugBank - DB03465

Drug information: experimental