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

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

  • Molecular FormulaC23H28F2N6O4S
  • Average mass522.568 Da
  • Monoisotopic mass522.186096 Da
  • ChemSpider ID62990061

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,3R,5S)-3-({3-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-5-(2-hydroxyethoxy)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-({3-[(1R,2S)-2-(3,4-Difluorophényl)cyclopropyl]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-5-(2-hydroxyéthoxy)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-({3-[(1R,2S)-2-(3,4-Difluorphenyl)cyclopropyl]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-5-(2-hydroxyethoxy)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-[[3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]amino]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)- [ACD/Index Name]
(1S,2S,3R,5S)-3-((3-((1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL)-5-(PROPYLTHIO)-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-YL)AMINO)-5-(2-HYDROXYETHOXY)CYCLOPENTANE-1,2-DIOL
(1S,2S,3R,5S)-3-({3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-(propylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
(1S,2S,3R,5S)-3-({3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
(1S,2S,3R,5S)-3-[[3-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]-5-(propylthio)-3H-1,2,3-triazolo[4,5
(1S,2S,3R,5S)-3-[[3-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]amino]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
1788033-05-5 [RN]
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    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: 1.35
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.69
    ACD/KOC (pH 5.5): 176.79
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.72
    ACD/KOC (pH 7.4): 177.27
    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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