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    Also known as: 666816-98-4, 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione, 3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 1h-purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione, C10h9brn4o2
    Molecular Formula
    C10H9BrN4O2
    Molecular Weight
    297.11  g/mol
    InChI Key
    HFZOBQSHTNNKFY-UHFFFAOYSA-N
    CAS 666816-98-4
    1 2D Structure

    CAS 666816-98-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione
    2.1.2 InChI
    InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
    2.1.3 InChI Key
    HFZOBQSHTNNKFY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC#CCN1C2=C(N=C1Br)N(C(=O)NC2=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 666816-98-4

    2. 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

    3. 3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    4. 1h-purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-

    5. 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione

    6. C10h9brn4o2

    7. 8-bromo-7-(2-butyn-1-yl)-3-methylxanthine

    8. 8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione

    9. 8-bromo-7-(but-2-ynyl)-3-methyl-3,7-dihydropurine-2,6-dione

    10. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

    11. Ec 613-975-8

    12. Schembl497538

    13. Amy8821

    14. Dtxsid40610667

    15. Bcp11176

    16. Cs-m2665

    17. Mfcd22126091

    18. Zinc83428815

    19. Akos016007674

    20. Ac-27059

    21. As-19141

    22. B4454

    23. Ft-0698780

    24. 3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

    25. 3-methyl-7-(2-butine-1-yl)-8-bromoxanthine

    26. 3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

    27. 3-methyl-7-(2-butyn-l-yl)-8-bromo-xanthine

    28. 8-bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione

    29. A1-00287

    30. J-519399

    31. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione

    32. 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione/3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 297.11 g/mol
    Molecular Formula C10H9BrN4O2
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass295.99089 g/mol
    Monoisotopic Mass295.99089 g/mol
    Topological Polar Surface Area67.2 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity427
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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