barium(2+) ion (2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentanal hexahydrate

• ChemBase ID: 155829
• Molecular Formular: C5H21BaO14P
• Molecular Mass: 473.512601
• Monoisotopic Mass: 473.97213898
• SMILES: C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-].O.O.O.O.O.O.[Ba+2]
• Canonical SMILES: O=C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O.O.O.O.O.O.O.[Ba+2]
• InChI: InChI=1S/C5H11O8P.Ba.6H2O/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;;/h1,3-5,7-9H,2H2,(H2,10,11,12);;6*1H2/q;+2;;;;;;/p-2/t3-,4+,5-;;;;;;;/m0......./s1
• InChIKey: WUZJSCGFQURQNK-BJLVBTRRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentanal hexahydrate
• IUPAC Traditional name: barium(2+) ion hexahydrate ribose 5-phosphate
• Synonyms: R-5-P-Ba; D-Ribose 5-phosphate barium salt hexahydrate

Database IDs

• CAS Number: 15673-79-7
• EC Number: 239-750-0
• MDL Number: MFCD00149441
• Beilstein Number: 3781061
• PubChem SID: 24888149; 162249967
• PubChem CID: 16218581

CALCULATED PROPERTIES

• Acid pKa: 1.4910102
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.467744
• LogD (pH = 7.4): -6.3607407
• Log P: -3.0615916
• Molar Refractivity: 40.0126 cm^3
• Polarizability: 17.13357 Å^3
• Polar Surface Area: 150.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +12±2°, c = 1% in 0.2 M HCl

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C5H9BaO8P · 6H2O

DETAILS

Sigma Aldrich - 83870

Application
D-Ribose 5-phosphate is used as a substrate to identify, differentiate and characterize ribose-5-phosphate isomerase(s) and phosphopentomutase(s). Ribose 5-phosphate is used to study the processes and effects of glycation in vivo and in vitro.