{[(2R,3R,4S)-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid

• ChemBase ID: 4087
• Molecular Formular: C6H15O8P
• Molecular Mass: 246.152261
• Monoisotopic Mass: 246.05045407
• SMILES: OCC[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: OCC[C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5+,6+/m0/s1
• InChIKey: KLPBNGZTTQNYHR-KVQBGUIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S)-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid
• IUPAC Traditional name: @2-deoxy-glucitol-6-phosphate
• Synonyms: 2-Deoxy-Glucitol-6-Phosphate

Database IDs

• PubChem SID: 46508873; 160967520
• PubChem CID: 46936995

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4922137
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.5693097
• LogD (pH = 7.4): -6.461399
• Log P: -3.1632903
• Molar Refractivity: 48.1794 cm^3
• Polarizability: 19.66395 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.07
• LOG S: -0.94
• Solubility (Water): 2.82e+01 g/l

DETAILS

DrugBank - DB04516

Drug information: experimental