ChemSpider 2D Image | Diphosphato(13-), mono[(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl] ester, ion(13-) | C6H6O27P7

Diphosphato(13-), mono[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl] ester, ion(13-)

  • Molecular FormulaC6H6O27P7
  • Average mass726.919 Da
  • Monoisotopic mass726.733093 Da
  • ChemSpider ID76963200

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Diphosphato(13-), mono[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl] ester, ion(13-) [ACD/Index Name]
3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate
  • Miscellaneous

    • Chemical Class:

      An inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is ; the major microspecies at pH 7.3 . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140374
      An inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. ChEBI CHEBI:140374

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 1246.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 200.9±6.0 kJ/mol
Flash Point: 707.4±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -9.71
ACD/LogD (pH 5.5): -20.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -25.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 553 Å2
Polarizability:
Surface Tension:
Molar Volume:

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