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

(1R,2R,3S,5R)-3-[7-{[(1S,2R)-2-(3,4-Difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol

  • Molecular FormulaC23H28F2N6O4S
  • Average mass522.568 Da
  • Monoisotopic mass522.186096 Da
  • ChemSpider ID35227260

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,3S,5R)-3-[7-{[(1S,2R)-2-(3,4-Difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1R,2R,3S,5R)-3-[7-{[(1S,2R)-2-(3,4-Difluorophényl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyéthoxy)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
(1R,2R,3S,5R)-3-[7-{[(1S,2R)-2-(3,4-Difluorphenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1R,2R,3S,5R)- [ACD/Index Name]
(1R,2R,3S,5R)-3-(7-(((1S,2R)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

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

Density: 1.7±0.1 g/cm3
Boiling Point: 777.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 424.0±35.7 °C
Index of Refraction: 1.744
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.38
ACD/KOC (pH 5.5): 300.81
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.46
ACD/KOC (pH 7.4): 301.97
Polar Surface Area: 164 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 311.9±7.0 cm3

Click to predict properties on the Chemicalize site


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