barium(2+) ion hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

• ChemBase ID: 133770
• Molecular Formular: C6H13BaO10P
• Molecular Mass: 413.462181
• Monoisotopic Mass: 413.92988025
• SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-].O.[Ba+2]
• Canonical SMILES: OC1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O.O.[Ba+2]
• InChI: InChI=1S/C6H13O9P.Ba.H2O/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;/h2-10H,1H2,(H2,11,12,13);;1H2/q;+2;/p-2/t2-,3-,4+,5+,6?;;/m1../s1
• InChIKey: RTAFQWRLJUDBCD-FDRGOYNVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
• IUPAC Traditional name: barium(2+) ion hydrate D-mannose 6-phosphate
• Synonyms: D-Mannose 6-phosphate barium salt hydrate

Database IDs

• MDL Number: MFCD09752631
• Beilstein Number: 5201875
• PubChem SID: 24897285; 162228047
• PubChem CID: 16219699

CALCULATED PROPERTIES

• Acid pKa: 1.2229363
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.498048
• LogD (pH = 7.4): -6.5882425
• Log P: -3.0561051
• Molar Refractivity: 44.5529 cm^3
• Polarizability: 19.553816 Å^3
• Polar Surface Area: 162.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28.1
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ≥99.0% (TLC)
• Impurities: ≤0.3% glucose-6-phosphate (enzymatic); ≤0.6% fructose-6-phosphate (enzymatic); ≤1% (enzymatic); ≤1% total fructose 6-phosphate and glucose 6-phosphate
• Solvent Strength(ε Al2O3): ≤5%
• Empirical Formula (Hill Notation): C6H11BaO9P · xH2O

DETAILS

Sigma Aldrich - 63585

Other Notes
Mannose 6-phosphate receptors and lysosomal enzyme targeting1,2