ChemSpider 2D Image | 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate | C6H20O30P8

4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate

  • Molecular FormulaC6H20O30P8
  • Average mass819.995 Da
  • Monoisotopic mass819.794006 Da
  • ChemSpider ID23107122

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,3S,4R,5S,6S)-3,4,5,6-Tetrakis(phosphonooxy)-1,2-cyclohexandiylbis[trihydrogen(diphosphat)] [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,5S,6S)-3,4,5,6-Tetrakis(phosphonooxy)-1,2-cyclohexanediyl bis[trihydrogen (diphosphate)] [ACD/IUPAC Name]
4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate
Bis[trihydrogéno(diphosphate)] de (1R,2R,3S,4R,5S,6S)-3,4,5,6-tétrakis(phosphonooxy)-1,2-cyclohexanediyle [French] [ACD/IUPAC Name]
Diphosphoric acid, (1R,2R,3S,4R,5S,6S)-3,4,5,6-tetrakis(phosphonooxy)-1,2-cyclohexanediyl ester [ACD/Index Name]
(1R,2R,3S,4R,5S,6S)-3,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,2-diyl bis[trihydrogen (diphosphate)]
[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
{[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
1,2,3,6-tetrakis-O-phosphono-1D-myo-inositol 4,5-bis[trihydrogen (diphosphate)]

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

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1299.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 210.8±6.0 kJ/mol
Flash Point: 739.9±37.1 °C
Index of Refraction: 1.629
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 30
#H bond donors: 14
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -10.96
ACD/LogD (pH 5.5): -23.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -28.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 572 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 176.1±5.0 dyne/cm
Molar Volume: 329.4±5.0 cm3

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