ChemSpider 2D Image | Ticagrelor-d7 | C23H21D7F2N6O4S

Ticagrelor-d7

  • Molecular FormulaC23H21D7F2N6O4S
  • Average mass529.611 Da
  • Monoisotopic mass529.230042 Da
  • ChemSpider ID48062359

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino}-5-[(2H7)propylsulfanyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-Difluorophényl)cyclopropyl]amino}-5-[(2H7)propylsulfanyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyéthoxy)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-Difluorphenyl)cyclopropyl]amino}-5-[(2H7)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-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propyl-d7-thio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)- [ACD/Index Name]
1265911-55-4 [RN]
Ticagrelor-d7
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propyl-1,1,2,2,3,3,3-d7-thio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
1246820-83-6 [RN]

    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


    Advertisement