{[(2R,3R,4R)-2,3,4-trihydroxypentyl]oxy}phosphonic acid

• ChemBase ID: 1690
• Molecular Formular: C5H13O7P
• Molecular Mass: 216.126281
• Monoisotopic Mass: 216.03988939
• SMILES: C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: C[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C5H13O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-/m1/s1
• InChIKey: YPXGTKHZRCDZTL-UOWFLXDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4R)-2,3,4-trihydroxypentyl]oxy}phosphonic acid
• IUPAC Traditional name: @L-xylulose 5-phosphate
• Synonyms: L-Xylulose 5-Phosphate

Database IDs

• CAS Number: 60802-29-1
• PubChem SID: 46506994; 160965147
• PubChem CID: 46936259

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4922463
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.582356
• LogD (pH = 7.4): -5.474421
• Log P: -2.1763399
• Molar Refractivity: 41.7703 cm^3
• Polarizability: 17.149603 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.83
• LOG S: -0.82
• Solubility (Water): 3.26e+01 g/l

DETAILS

DrugBank - DB01923

Drug information: experimental