{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid calcium dihydride

• ChemBase ID: 133255
• Molecular Formular: C6H14CaO12P2
• Molecular Mass: 380.193682
• Monoisotopic Mass: 379.95864013
• SMILES: C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O.[Ca]
• Canonical SMILES: OC(C(C(C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O.[Ca]
• InChI: InChI=1S/C6H14O12P2.Ca/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)
• InChIKey: NVCFFLBJQKSSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid calcium dihydride
• IUPAC Traditional name: calcium dihydride fructose-1,6-diphosphate
• Synonyms: D(+)Fructofuranose 1,6-diphosphate; Harden-Young ester; Hexose diphosphate; D-Fructose 1,6-bisphosphate dicalcium salt

Database IDs

• CAS Number: 6055-82-9
• EC Number: 227-979-9
• MDL Number: MFCD00135875
• PubChem SID: 162227532; 24894723
• PubChem CID: 16219343

CALCULATED PROPERTIES

• Acid pKa: 1.0062538
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -8.369056
• LogD (pH = 7.4): -10.380598
• Log P: -3.514164
• Molar Refractivity: 59.3076 cm^3
• Polarizability: 24.558372 Å^3
• Polar Surface Area: 211.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~70%
• Grade: practical grade