barium(2+) ion (2S,3R,4R,5R)-6-(phosphonatooxy)hexane-1,2,3,4,5-pentol

• ChemBase ID: 104628
• Molecular Formular: C6H13BaO9P
• Molecular Mass: 397.462781
• Monoisotopic Mass: 397.93496563
• SMILES: [Ba+2].OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
• Canonical SMILES: OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O.[Ba+2]
• InChI: InChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);/q;+2/p-2/t3-,4+,5+,6+;/m0./s1
• InChIKey: ANEIDNTXSPRLJW-BTVCFUMJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (2S,3R,4R,5R)-6-(phosphonatooxy)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: barium(2+) ion D-sorbitol 6-phosphate
• Synonyms: D-Glucitol 6-phosphate; D-SORBITOL-6-PHOSPHATE BARIUM SALT; D-Sorbitol 6-phosphate barium salt

Database IDs

• CAS Number: 108392-12-7
• MDL Number: MFCD00055717
• PubChem SID: 24899492; 162092222
• PubChem CID: 71299716

CALCULATED PROPERTIES

• Acid pKa: 1.4919441
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.259634
• LogD (pH = 7.4): -7.1519256
• Log P: -3.8535848
• Molar Refractivity: 47.0331 cm^3
• Polarizability: 20.16168 Å^3
• Polar Surface Area: 173.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02156643

Barium Salt
White powder.