ChemSpider 2D Image | [(1S,2S,4S,5S)-4-[2-Iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | C13H18IN5O8P2

[(1S,2S,4S,5S)-4-[2-Iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate

  • Molecular FormulaC13H18IN5O8P2
  • Average mass561.163 Da
  • Monoisotopic mass560.967529 Da
  • ChemSpider ID9471586
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(1S,2S,4S,5S)-4-[2-Iod-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(1S,2S,4S,5S)-4-[2-Iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-1-methanol, 4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1S,2S,4S,5S)- [ACD/Index Name]
Dihydrogénophosphate de [(1S,2S,4S,5S)-4-[2-iodo-6-(méthylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]méthyle [French] [ACD/IUPAC Name]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 878.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.9±37.1 °C
Index of Refraction: 1.927
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.03
ACD/LogD (pH 5.5): -6.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 133.3±7.0 dyne/cm
Molar Volume: 217.0±7.0 cm3

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