[(2S,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

• ChemBase ID: 3572
• Molecular Formular: C4H9O7P
• Molecular Mass: 200.083821
• Monoisotopic Mass: 200.00858926
• SMILES: O[C@@H](COP(=O)(O)O)[C@@H](O)C=O
• Canonical SMILES: O=C[C@@H]([C@H](COP(=O)(O)O)O)O
• InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1
• InChIKey: NGHMDNPXVRFFGS-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid
• IUPAC Traditional name: @erythose-4-phosphate
• Synonyms: Erythose-4-Phosphate

Database IDs

• PubChem SID: 46505463; 160967010
• PubChem CID: 46936836

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4795916
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.8386726
• LogD (pH = 7.4): -5.7401433
• Log P: -2.4312568
• Molar Refractivity: 36.2935 cm^3
• Polarizability: 14.86296 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.89
• LOG S: -0.93
• Solubility (Water): 2.37e+01 g/l

DETAILS

DrugBank - DB03937

Drug information: experimental