ChemSpider 2D Image | (2S)-2-{[2-(2,3-Dihydro-1H-inden-5-yloxy)-9-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]methyl}-9H-purin-6-yl]amino}-3-phenyl-1-propanol | C34H34N8O2

(2S)-2-{[2-(2,3-Dihydro-1H-inden-5-yloxy)-9-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]methyl}-9H-purin-6-yl]amino}-3-phenyl-1-propanol

  • Molecular FormulaC34H34N8O2
  • Average mass586.686 Da
  • Monoisotopic mass586.280457 Da
  • ChemSpider ID58942833

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{[2-(2,3-Dihydro-1H-inden-5-yloxy)-9-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]methyl}-9H-purin-6-yl]amino}-3-phenyl-1-propanol [German] [ACD/IUPAC Name]
(2S)-2-{[2-(2,3-Dihydro-1H-inden-5-yloxy)-9-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]methyl}-9H-purin-6-yl]amino}-3-phenyl-1-propanol [ACD/IUPAC Name]
(2S)-2-{[2-(2,3-Dihydro-1H-indén-5-yloxy)-9-{[1-(2-méthylbenzyl)-1H-1,2,3-triazol-4-yl]méthyl}-9H-purin-6-yl]amino}-3-phényl-1-propanol [French] [ACD/IUPAC Name]
Benzenepropanol, β-[[2-[(2,3-dihydro-1H-inden-5-yl)oxy]-9-[[1-[(2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl]methyl]-9H-purin-6-yl]amino]-, (βS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 893.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 494.2±37.1 °C
Index of Refraction: 1.715
Molar Refractivity: 169.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2091.66
ACD/KOC (pH 5.5): 8286.81
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2091.93
ACD/KOC (pH 7.4): 8287.90
Polar Surface Area: 116 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 431.9±7.0 cm3

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