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

• ChemBase ID: 4082
• Molecular Formular: C3H7O7P
• Molecular Mass: 186.057241
• Monoisotopic Mass: 185.99293919
• SMILES: O[C@@H](COP(=O)(O)O)C(=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-/m0/s1
• InChIKey: OSJPPGNTCRNQQC-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-3-(phosphonooxy)propanoic acid
• IUPAC Traditional name: @3-phosphoglyceric acid
• Synonyms: 3-Phosphoglyceric Acid

Database IDs

• PubChem SID: 46506415; 160967515
• PubChem CID: 5327006

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.26
• LOG S: -0.95
• Solubility (Water): 2.10e+01 g/l

DETAILS

DrugBank - DB04510

Drug information: experimental