ChemSpider 2D Image | [(1R,2R,4S,5S)-4-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | C13H18ClN5O8P2

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

  • Molecular FormulaC13H18ClN5O8P2
  • Average mass469.711 Da
  • Monoisotopic mass469.031921 Da
  • ChemSpider ID31135514

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1R,2R,4S,5S)-4-[2-Chlor-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(1R,2R,4S,5S)-4-[2-Chloro-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-chloro-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1R,2R,4S,5S)- [ACD/Index Name]
Dihydrogénophosphate de [(1R,2R,4S,5S)-4-[2-chloro-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, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 775.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 423.0±35.7 °C
Index of Refraction: 1.872
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -6.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 129.0±7.0 dyne/cm
Molar Volume: 208.7±7.0 cm3

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