[(2R)-2,3-dihydroxypropoxy]phosphonic acid

• ChemBase ID: 2247
• Molecular Formular: C3H9O6P
• Molecular Mass: 172.073721
• Monoisotopic Mass: 172.01367464
• SMILES: OC[C@@H](O)COP(=O)(O)O
• Canonical SMILES: OC[C@H](COP(=O)(O)O)O
• InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
• InChIKey: AWUCVROLDVIAJX-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-dihydroxypropoxy]phosphonic acid
• IUPAC Traditional name: (2R)-2,3-dihydroxypropoxyphosphonic acid
• Synonyms: 3-Phosphoglycerol

Database IDs

• PubChem SID: 160965700; 46508424
• PubChem CID: 439162

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5077547
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• Molar Refractivity: 31.389 cm^3
• Polarizability: 12.865609 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.84
• LOG S: -0.75
• Solubility (Water): 3.06e+01 g/l

DETAILS

DrugBank - DB02515

Drug information: experimental