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    CAS 376608-74-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 376608-74-1, Ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-, 2-(((3ar,4s,6r,6as)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol, 2-[[(3ar,4s,6r,6as)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-, Ticagrelor intermediate 12
    Molecular Formula
    C17H27ClN4O4S
    Molecular Weight
    418.9  g/mol
    InChI Key
    LODREYVWDWCAOB-RSLMWUCJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
    2.1.2 InChI
    InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
    2.1.3 InChI Key
    LODREYVWDWCAOB-RSLMWUCJSA-N
    2.1.4 Canonical SMILES
    CCCSC1=NC(=C(C(=N1)Cl)N)NC2CC(C3C2OC(O3)(C)C)OCCO
    2.1.5 Isomeric SMILES
    CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 376608-74-1

    2. Ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-

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

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

    5. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-

    6. Ticagrelor Intermediate 12

    7. Mfcd21362979

    8. 2-[((3ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

    9. Schembl2131051

    10. Amy3293

    11. Dtxsid901101032

    12. Cs-m2084

    13. Akos025396335

    14. Zinc118112074

    15. Ds-8562

    16. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-ethanol

    17. A854854

    18. 2-((3ar,4s,6r,6as)-6-(5-amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

    19. 2-[((3 Ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyltetrahydro-3 Ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

    20. 2-[((3ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

    21. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol

    22. 6-chloro-4-[[(1r,5s,6r,8s)-8-(2-hydroxyethoxy)-3,3-dimethyl-2,4-dioxabicyclo[3.3.0]octane-6-yl]amino]-2-(propylthio)pyrimidine-5-amine

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 418.9 g/mol
    Molecular Formula C17H27ClN4O4S
    XLogP32.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass418.1441542 g/mol
    Monoisotopic Mass418.1441542 g/mol
    Topological Polar Surface Area137 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity492
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1