ChemSpider 2D Image | (2E)-3-[(3aR,4R,6R,6aR)-6-(6-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acrylonitrile | C35H32N6O4

(2E)-3-[(3aR,4R,6R,6aR)-6-(6-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acrylonitrile

  • Molecular FormulaC35H32N6O4
  • Average mass600.666 Da
  • Monoisotopic mass600.248474 Da
  • ChemSpider ID9767211

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-3-[(3aR,4R,6R,6aR)-6-(6-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[(3aR,4R,6R,6aR)-6-(6-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-[(3aR,4R,6R,6aR)-6-(6-{[(4-Méthoxyphényl)(diphényl)méthyl]amino}-9H-purin-9-yl)-2,2-diméthyltétrahydrofuro[3,4-d][1,3]dioxol-4-yl]acrylonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 791.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 432.2±35.7 °C
Index of Refraction: 1.670
Molar Refractivity: 170.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38426.68
ACD/KOC (pH 5.5): 66532.93
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38496.53
ACD/KOC (pH 7.4): 66653.87
Polar Surface Area: 116 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 455.7±7.0 cm3

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