ChemSpider 2D Image | 3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate | C6H18O24P6

3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate

  • Molecular FormulaC6H18O24P6
  • Average mass660.035 Da
  • Monoisotopic mass659.861389 Da
  • ChemSpider ID26332925

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,3R,4S,5R,6R)-2-Hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate [ACD/IUPAC Name]
(1S,2S,3R,4S,5R,6R)-2-Hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate
Diphosphoric acid, mono[(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tétrakis(phosphonooxy)cyclohexyle [French] [ACD/IUPAC Name]
1,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)
3-PP-IP4
  • Miscellaneous

    • Chemical Class:

      A <ital>myo</ital>-inositol tetrakisphosphate that consists of <stereo>myo</stereo>-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. ChEBI CHEBI:62927
      A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position ; 3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62927
      A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. ChEBI CHEBI:62927

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1165.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 194.5±6.0 kJ/mol
Flash Point: 658.5±37.1 °C
Index of Refraction: 1.629
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 24
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -7.86
ACD/LogD (pH 5.5): -17.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -22.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 168.6±5.0 dyne/cm
Molar Volume: 272.7±5.0 cm3

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