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    CAS 93703-24-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 93703-24-3, 8-bromo-3-methyl-xanthine, 8-bromo-3-methylxanthine, 8-bromo-3-methyl-7h-purine-2,6-dione, 3-methyl-8-bromoxanthine, 8-bromo-3-methyl-3,7-dihydropurine-2,6-dione
    Molecular Formula
    C6H5BrN4O2
    Molecular Weight
    245.03  g/mol
    InChI Key
    QTEQVEJOXGBDGI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-bromo-3-methyl-7H-purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
    2.1.3 InChI Key
    QTEQVEJOXGBDGI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)NC1=O)NC(=N2)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 93703-24-3

    2. 8-bromo-3-methyl-xanthine

    3. 8-bromo-3-methylxanthine

    4. 8-bromo-3-methyl-7h-purine-2,6-dione

    5. 3-methyl-8-bromoxanthine

    6. 8-bromo-3-methyl-3,7-dihydropurine-2,6-dione

    7. 8-bromo-3-methyl-3,7-dihydro-1h-purine-2,6-dione

    8. 8-bromo-3-methyl-3,7-dihydro-purine-2,6-dione

    9. 8-bromo-3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    10. Mfcd00462528

    11. 1h-purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-

    12. 8-bromo-3,9-dihydro-3-methyl-1h-purine-2,6-dione

    13. 8-bromo3-methyl-xanthine

    14. 3-methyl-8-bromo-xanthine

    15. 8-bromo-3-methyl Xanthine

    16. 8-bromo-3-methyl-3,9-dihydro-purine-2,6-dione

    17. Oprea1_287813

    18. Oprea1_865455

    19. Amy492

    20. Schembl1241218

    21. Schembl15924314

    22. Dtxsid50364285

    23. Hms1649i20

    24. Bcp12331

    25. Bbl012668

    26. Stk656575

    27. Stk803300

    28. Akos000267178

    29. Akos005587316

    30. Zinc100007802

    31. Cs-w019625

    32. Ac-26251

    33. As-19142

    34. Sy038324

    35. Db-079665

    36. B4134

    37. Ft-0688013

    38. Mls-0463078.0001

    39. 8-bromo-3-methyl-1h-purine-2,6(3h,9h)-dione

    40. A855277

    41. Sr-01000506601

    42. 8-bromo-3-methyl-1h-purine-2,6(3h,7h)- Dione

    43. J-519386

    44. Sr-01000506601-1

    45. F0373-0001

    46. F0381-3715

    47. 8-bromo-6-hydroxy-3-methyl-3,7-dihydro-2h-purin-2-one

    48. 8-bromo-3-methyl-1h-purine-2,6(3h,7h)-dione;8-bromo-3-methylxanthine

    2.3 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 245.03 g/mol
    Molecular Formula C6H5BrN4O2
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass243.95959 g/mol
    Monoisotopic Mass243.95959 g/mol
    Topological Polar Surface Area78.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity271
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1