barium(2+) ion hydrate [(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 89409
• Molecular Formular: C6H13BaO9P
• Molecular Mass: 397.462781
• Monoisotopic Mass: 397.93496563
• SMILES: O.[Ba+2].OC[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-].O.[Ba+2]
• InChI: InChI=1S/C6H13O8P.Ba.H2O/c7-1-3-5(8)6(9)4(14-3)2-13-15(10,11)12;;/h3-9H,1-2H2,(H2,10,11,12);;1H2/q;+2;/p-2/t3-,4-,5-,6-;;/m1../s1
• InChIKey: JMWHUNDRKJYXKO-OXIHULNRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion hydrate [(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: barium(2+) hydrate [(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
• Synonyms: 2,5-Anhydro-D-mannitol-1-phophate, barium salt hydrate

Database IDs

• CAS Number: 52011-52-6
• MDL Number: MFCD00269910
• PubChem SID: 162076289
• PubChem CID: 71299544

CALCULATED PROPERTIES

• Acid pKa: 1.2300867
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.132665
• LogD (pH = 7.4): -6.2176905
• Log P: -2.6918814
• Molar Refractivity: 43.523 cm^3
• Polarizability: 18.813662 Å^3
• Polar Surface Area: 142.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR4950T

Inhibits gluconeogenesis in isolated hepatocytes as well as preventing hormonal stimulation of gluconeogenesis & the corresponding decrease in lactate production from dihydroxyacetone.