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    CAS 142217-78-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 142217-78-5, 1263274-06-1, (2r,3s,5s)-3-(benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9h-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol, (2r,3s,5s)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol, (2r,3s,5s)-3-(benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9h-purin-9-yl)-, Amy30767
    Molecular Formula
    C52H49N5O5
    Molecular Weight
    824.0  g/mol
    InChI Key
    ZLWZEFPIJWNPCO-WCYZHHTASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
    2.1.2 InChI
    InChI=1S/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45-,46-,48?/m0/s1
    2.1.3 InChI Key
    ZLWZEFPIJWNPCO-WCYZHHTASA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5C7CC(C(C7O)COCC8=CC=CC=C8)OCC9=CC=CC=C9
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@H]7C[C@@H]([C@@H](C7O)COCC8=CC=CC=C8)OCC9=CC=CC=C9
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 142217-78-5

    2. 1263274-06-1

    3. (2r,3s,5s)-3-(benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9h-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol

    4. (2r,3s,5s)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

    5. (2r,3s,5s)-3-(benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9h-purin-9-yl)-

    6. Amy30767

    7. Akos015839300

    8. Akos015896675

    9. Ac-5920

    10. 217b785

    2.3 Create Date
    2010-10-11
    3 Chemical and Physical Properties
    Molecular Weight 824.0 g/mol
    Molecular Formula C52H49N5O5
    XLogP39.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count17
    Exact Mass823.37336968 g/mol
    Monoisotopic Mass823.37336968 g/mol
    Topological Polar Surface Area113 Ų
    Heavy Atom Count62
    Formal Charge0
    Complexity1270
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1