dibarium(2+) ion (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate

• ChemBase ID: 109942
• Molecular Formular: C6H10Ba2O12P2
• Molecular Mass: 610.737922
• Monoisotopic Mass: 611.77524302
• SMILES: [Ba+2].[Ba+2].O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
• Canonical SMILES: O[C@H]([C@@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2]
• InChI: InChI=1S/C6H14O12P2.2Ba/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/q;2*+2/p-4/t3-,5-,6-;;/m0../s1
• InChIKey: XTWXMNPKAVQMQE-XAIJJRKESA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dibarium(2+) ion (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate
• IUPAC Traditional name: dibarium(2+) (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate
• Synonyms: FRUCTOSE-1,6-DIPHOSPHATE, BA

Database IDs

• CAS Number: 6035-52-5
• EC Number: 227-913-9
• PubChem SID: 162095923
• PubChem CID: 80134

CALCULATED PROPERTIES

• Acid pKa: 1.0062538
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -8.369056
• LogD (pH = 7.4): -10.380598
• Log P: -3.514164
• Molar Refractivity: 54.8208 cm^3
• Polarizability: 24.076628 Å^3
• Polar Surface Area: 222.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213106

MP Biomedicals Rare Chemical collection