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    CAS 274693-26-4

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    2D Structure
    Also known as: 274693-26-4, 2-[[(3ar,4s,6r,6as)-6-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol, 2-[[(3as,4r,6s,6ar)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol, 2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3, Isopropylidene ticagrelor, 2-({(3ar,4s,6r,6as)-6-[7-{[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol
    Molecular Formula
    C26H32F2N6O4S
    Molecular Weight
    562.6  g/mol
    InChI Key
    WLEOHEIRUFTYCF-FYEBJQQMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
    2.1.2 InChI
    InChI=1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1
    2.1.3 InChI Key
    WLEOHEIRUFTYCF-FYEBJQQMSA-N
    2.1.4 Canonical SMILES
    CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C4C3OC(O4)(C)C)OCCO)NC5CC5C6=CC(=C(C=C6)F)F
    2.1.5 Isomeric SMILES
    CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 274693-26-4

    2. 2-[[(3ar,4s,6r,6as)-6-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

    3. 2-[[(3as,4r,6s,6ar)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol

    4. 2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3

    5. Isopropylidene Ticagrelor

    6. 2-({(3ar,4s,6r,6as)-6-[7-{[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol

    7. Ticagrelor Acetonide

    8. Schembl2133472

    9. Cs-m1750

    10. Zka69326

    11. Mfcd23160137

    12. Akos024462659

    13. Ds-7925

    14. Ac-30181

    15. F19331

    16. En300-7378892

    17. A899558

    18. 2-(((3ar,4s,6r,6as)-6-(7-(((1r,2s)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol

    19. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)-cyclopropylamino)-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

    20. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3h-[1,2,3-]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

    21. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

    22. 2-({(3ar,4s,6r,6as)-6-[7-{[(1r,2s)-2-(3,4-difluorophenyl)-cyclopropyl]amino}-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol

    23. 2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]- 2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol-d7

    24. 2-{[(3ar,4s,6r,6as)-6-(7-{[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 562.6 g/mol
    Molecular Formula C26H32F2N6O4S
    XLogP33.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area142
    Heavy Atom Count39
    Formal Charge0
    Complexity852
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1