({2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}methoxy)phosphonic acid barium dihydride

• ChemBase ID: 153389
• Molecular Formular: C6H14BaO12P2
• Molecular Mass: 477.442682
• Monoisotopic Mass: 477.90129615
• SMILES: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O.[Ba]
• Canonical SMILES: OC1C(COP(=O)(O)O)OC(C1O)(O)COP(=O)(O)O.[Ba]
• InChI: InChI=1S/C6H14O12P2.Ba/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
• InChIKey: BQAAQLWVAWRBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}methoxy)phosphonic acid barium dihydride
• IUPAC Traditional name: barium dihydride fructose-1,6-diphosphate
• Synonyms: D(+)Fructofuranose 1,6-diphosphate; Harden-Young ester; Hexose diphosphate; D-Fructose 1,6-bisphosphate barium salt

Database IDs

• CAS Number: 103213-43-0
• PubChem SID: 162247528
• PubChem CID: 71311657

CALCULATED PROPERTIES

• Acid pKa: 0.8894222
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -7.8993273
• LogD (pH = 7.4): -10.122648
• Log P: -3.0051315
• Molar Refractivity: 58.1066 cm^3
• Polarizability: 24.468803 Å^3
• Polar Surface Area: 203.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: amorphous powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 70-80%
• Grade: practical grade
• Linear Formula: C6H12O12P2Ba

DETAILS

Sigma Aldrich - F0627

Preparation Note
Prepared by a modification of the procedure of Neuberg, C., J. Am. Chem. Soc., 64, 2722 (1942).