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    CAS 853029-57-9
    Also known as: 853029-57-9, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione, 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione, 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione
    Molecular Formula
    C20H17BrN6O2
    Molecular Weight
    453.3  g/mol
    InChI Key
    RCZJXCXNYGHNSR-UHFFFAOYSA-N
    1 2D Structure

    CAS 853029-57-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
    2.1.3 InChI Key
    RCZJXCXNYGHNSR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 853029-57-9

    2. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    3. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    4. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione

    5. 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

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

    7. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione

    8. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dion

    9. Schembl3919837

    10. Dtxsid00647176

    11. Bcp11833

    12. Cs-m2881

    13. Mfcd18642578

    14. Zinc72190311

    15. Akos016004953

    16. Kg-0209

    17. Ac-23922

    18. Da-19419

    19. Am20090703

    20. Ft-0699074

    21. A26902

    22. F19248

    23. J-519398

    24. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo Xanthine

    25. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    26. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

    27. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

    28. 1h-purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-

    29. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquin-azolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    30. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    31. 8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    32. 8-bromo-7-(but-2-ynyl)-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

    2.3 Create Date
    2008-03-17
    3 Chemical and Physical Properties
    Molecular Weight 453.3 g/mol
    Molecular Formula C20H17BrN6O2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass452.05964 g/mol
    Monoisotopic Mass452.05964 g/mol
    Topological Polar Surface Area84.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity735
    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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      The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufactur...
      The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufacture of high-quality Active Pharmaceutical Ingredients (APIs), Intermediates, and Speciality Chemicals. Since our inception in 1975, we have grown to become world leaders in the area of xanthine chemistry. They specialize in manufacturing APIs such as Linagliptin, Pentoxifylline, Theobromine, Doxofylline, Caffeine, Pamabrom, and others.
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        Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...
        Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.
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          Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceut...
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          CTX is one of the youngest and fastest-growing Indian API and Intermediate manufacturing companies doing ...
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          Morepen Laboratories Ltd.’ is 31 years old company. Went to public in 1993. Manufacturer and Exporter o...
          Morepen Laboratories Ltd.’ is 31 years old company. Went to public in 1993. Manufacturer and Exporter of complex and high margins molecules (APIs/Intermediates) for regulated markets of USA, Europe, Russia, Canada and also for non-regulated markets. The first Morepen manufacturing plant was set up on the foothills of the Himalayas in the idyllic surroundings of Parwanoo. The large and spread-out facility is USDFA approved for manufacture of Loratadine, an anti-allergy drug- internationally known as Claritin.
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            OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...
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