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

• ChemBase ID: 156636
• Molecular Formular: C6H25BaO16P
• Molecular Mass: 521.553861
• Monoisotopic Mass: 521.99326835
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-].O.O.O.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.O.O.O.O.O.O.[Ba+2]
• InChI: InChI=1S/C6H13O9P.Ba.7H2O/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;;;;;;;/h2-10H,1H2,(H2,11,12,13);;7*1H2/q;+2;;;;;;;/p-2/t2-,3-,4+,5-,6?;;;;;;;;/m1......../s1
• InChIKey: GQZCKICVMITHND-JSOZFOLOSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion heptahydrate [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
• IUPAC Traditional name: barium(2+) ion heptahydrate D-glucopyranose 6-phosphate
• Synonyms: G-6-P-Ba.7H2O; D-Glucose 6-phosphate barium salt heptahydrate

Database IDs

• CAS Number: 60816-50-4
• EC Number: 261-463-4
• MDL Number: MFCD00149367
• Beilstein Number: 3922396
• PubChem SID: 24872745; 162250773
• PubChem CID: 16213560

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: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +21±1°, c = 1% in hydrochloric acid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28.1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC)
• Quality: crystallized
• Empirical Formula (Hill Notation): C6H11BaO9P · 7H2O

DETAILS

Sigma Aldrich - 49240

Analysis Note
G-6-P (Mr 260.2) 48.5% (enzym.)
Other Notes
Substrate in the determination of glucose-6-phosphate dehydrogenase (EC 1.1.1.49)1