ChemSpider 2D Image | 6-diphospho-1D-myo-inositol pentakisphosphate | C6H19O27P7

6-diphospho-1D-myo-inositol pentakisphosphate

  • Molecular FormulaC6H19O27P7
  • Average mass740.015 Da
  • Monoisotopic mass739.827698 Da
  • ChemSpider ID23107121
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate [ACD/IUPAC Name]
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
6-diphospho-1D-myo-inositol pentakisphosphate
Diphosphoric acid, mono[(1β,2α,3α,4α,5β,6α)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyle [French] [ACD/IUPAC Name]
1,2,3,4,5-pentakis-O-phosphono-1D-myo-inositol 6-(trihydrogen diphosphate)

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

  • Miscellaneous
    • Chemical Class:

      A <ital>myo</ital>-inositol pentakisphosphate that consists of 1<stereo>D</stereo>-<stereo>myo</stereo>-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a dipho spho group at position 6. ChEBI CHEBI:53065
      A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a dipho; spho group at position 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53065

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.5±0.1 g/cm3
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: 1.629
Molar Refractivity: 107.0±0.4 cm3
#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: 516 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 172.6±5.0 dyne/cm
Molar Volume: 301.1±5.0 cm3

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