ChemSpider 2D Image | (1S,2S,3R,5S)-3-[7-Amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-{[2-(3,4-difluorophenyl)cyclopropyl]oxy}ethoxy)-1,2-cyclopentanediol | C23H28F2N6O4S

(1S,2S,3R,5S)-3-[7-Amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-{[2-(3,4-difluorophenyl)cyclopropyl]oxy}ethoxy)-1,2-cyclopentanediol

  • Molecular FormulaC23H28F2N6O4S
  • Average mass522.568 Da
  • Monoisotopic mass522.186096 Da
  • ChemSpider ID107444215

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1S,2S,3R,5S)-3-[7-Amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-{[2-(3,4-difluorophenyl)cyclopropyl]oxy}ethoxy)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-[7-Amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-{[2-(3,4-difluorophényl)cyclopropyl]oxy}éthoxy)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-[7-Amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-{[2-(3,4-difluorphenyl)cyclopropyl]oxy}ethoxy)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-[7-amino-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-[2-[[2-(3,4-difluorophenyl)cyclopropyl]oxy]ethoxy]-, (1S,2S,3R,5S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 748.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.4±35.7 °C
Index of Refraction: 1.736
Molar Refractivity: 125.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.10
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 195.59
Polar Surface Area: 167 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 313.2±7.0 cm3

Click to predict properties on the Chemicalize site


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