[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

• ChemBase ID: 1552
• Molecular Formular: C3H9O6P
• Molecular Mass: 172.073721
• Monoisotopic Mass: 172.01367464
• SMILES: OCC(CO)OP(=O)(O)O
• Canonical SMILES: OCC(OP(=O)(O)O)CO
• InChI: InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
• InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid
• IUPAC Traditional name: glycerol-2-phosphate
• Synonyms: Glycerol-2-Phosphate

Database IDs

• PubChem SID: 46506831; 160965009
• PubChem CID: 2526

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1346252
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.4191055
• LogD (pH = 7.4): -5.5677385
• 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): 3.07e+01 g/l

DETAILS

DrugBank - DB01779

Drug information: experimental