[(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid

• ChemBase ID: 2012
• Molecular Formular: C3H7O6P
• Molecular Mass: 170.057841
• Monoisotopic Mass: 169.99802457
• SMILES: O[C@H](COP(=O)(O)O)C=O
• Canonical SMILES: O=C[C@@H](COP(=O)(O)O)O
• InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
• InChIKey: LXJXRIRHZLFYRP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid
• IUPAC Traditional name: glyceraldehyde-3-phosphate
• Synonyms: Glyceraldehyde-3-Phosphate; Glyceraldehyde 3-phosphate

Database IDs

• CAS Number: 591-59-3; 142-10-9
• PubChem SID: 46508786; 160965467
• PubChem CID: 729; 439168
• CHEBI ID: 17138
• Chemspider ID: 709
• KEGG ID: C00661
• MeSH Name: Glyceraldehyde+3-Phosphate
• Wikipedia Title: Glyceraldehyde_3-phosphate

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3972512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.217999
• LogD (pH = 7.4): -5.1804247
• Log P: -1.8009218
• Molar Refractivity: 30.331 cm^3
• Polarizability: 12.354009 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.69
• LOG S: -0.92
• Solubility (Water): 2.05e+01 g/l

DETAILS

DrugBank - DB02263

• Drug Groups: experimental
• Description: An aldotriose which is an important intermediate in glycolysis and in tryptophan biosynthesis. [PubChem]