Ticagrelor

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Formula C23H31F2N6O4S
IUPAC Name (1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular Mass 525.592 g·mol−1
Heat of Formation -602.5 ± 16.7 kJ·mol−1
Dipole Moment 2.67 ± 1.08 D
Volume 590.97 Å 3
Surface Area 499.94 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3-triazolo[5,4-d]pyrimidinyl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
  • (1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)triazolo[5,4-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-propylsulfanyl-[1,2,3]triazolo[5,4-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-propylsulfanyl-triazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
InChIKey OEKWJQXRCDYSHL-FNOIDJSQSA-N
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