tribarium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate)

• ChemBase ID: 132995
• Molecular Formular: C12H20Ba3O20P2
• Molecular Mass: 958.203722
• Monoisotopic Mass: 959.7180573
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
• Canonical SMILES: O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
• InChI: InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;;3*+2/p-6/t2*2-,3-,4+,5-;;;/m11.../s1
• InChIKey: AEYFRSCJFDBPKT-SYAJEJNSSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tribarium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate)
• IUPAC Traditional name: tribarium(2+) ion bis(6-phosphonatooxy-D-gluconate)
• Synonyms: 6-PG-Ba; D-Gluconate 6-phosphate barium salt; 6-Phosphogluconic acid barium salt hydrate

Database IDs

• CAS Number: 921-62-0
• EC Number: 213-069-9
• MDL Number: MFCD00066440
• Beilstein Number: 1729373
• PubChem SID: 24898864; 162227272
• PubChem CID: 16219896

CALCULATED PROPERTIES

• Acid pKa: 1.4859276
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -7.9830685
• LogD (pH = 7.4): -10.147999
• Log P: -3.5333104
• Molar Refractivity: 57.7376 cm^3
• Polarizability: 20.117926 Å^3
• Polar Surface Area: 193.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28; 28.1
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1564 6.1/PG 3
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥90%; ≥95.0% (TLC)
• Impurities: ≤15% water
• Type: Grade VI
• Linear Formula: C6H10O10P · 3/2Ba · H2O

DETAILS

Sigma Aldrich - P7627

Preparation Note
Prepared by a modification of the procedure of Seegmiller, J.E., et al., J. Biol. Chem., 192, 175 (1951).