Please Wait
Applying Filters...
menu
    • menu
    DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

    Virtual Booth

    Contact Supplier

    Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    With Fermion, start the journey of your innovative API.

    Virtual Booth

    Contact Supplier

    Bloomage is a one-stop source for CEP Sodium Hyaluronate and Hyaluronic Acid// FDA-inspected & GMP-certified.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    Menu

    CAS 2879-15-4

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: 2879-15-4, Theophylline, 8-benzyl-, 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione, 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Chembl105861, 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione
    Molecular Formula
    C14H14N4O2
    Molecular Weight
    270.29  g/mol
    InChI Key
    SWKGFZTXWQMFLK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
    2.1.3 InChI Key
    SWKGFZTXWQMFLK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2879-15-4

    2. Theophylline, 8-benzyl-

    3. 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione

    4. 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-

    5. Chembl105861

    6. 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

    7. 8-benzyl-1,3-dimethyl-5,9-dihydro-4h-purine-2,6-dione

    8. Einecs 220-725-8

    9. Nsc 14131

    10. 8-benzyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

    11. 8-benzyl-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione

    12. 8-benzyltheophyline

    13. Nsc14131

    14. Oprea1_363271

    15. Schembl516456

    16. Dtxsid40182970

    17. Zinc1596689

    18. 1h-purine-2,6-dione,3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-

    19. Bdbm50014530

    20. Mfcd00067027

    21. Nsc-14131

    22. Akos015961339

    23. Akos037643320

    24. Am84891

    25. Ac-13626

    26. As-13814

    27. D95902

    28. A819593

    29. W-107028

    30. 8-benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

    31. 8-benzyl-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione

    32. 8-benzyl-1,1,3-trimethyl-3,9-dihydro-purine-2,6-dione(benzyl Theophylline)

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 270.29 g/mol
    Molecular Formula C14H14N4O2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass270.11167570 g/mol
    Monoisotopic Mass270.11167570 g/mol
    Topological Polar Surface Area69.3 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity408
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1