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    Chemistry

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    Also known as: 33868-03-0, 1,7-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,7-dimethyl-1h-purine-2,6,8(3h)-trione, 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione, Z633z7kaju, Chebi:68449
    Molecular Formula
    C7H8N4O3
    Molecular Weight
    196.16  g/mol
    InChI Key
    NOFNCLGCUJJPKU-UHFFFAOYSA-N
    FDA UNII
    Z633Z7KAJU
    1,7-Dimethyluric Acid
    1 2D Structure

    1,7-Dimethyluric Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
    2.1.2 InChI
    InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
    2.1.3 InChI Key
    NOFNCLGCUJJPKU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(NC1=O)NC(=O)N(C2=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    Z633Z7KAJU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 33868-03-0

    2. 1,7-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione

    3. 7,9-dihydro-1,7-dimethyl-1h-purine-2,6,8(3h)-trione

    4. 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione

    5. Z633z7kaju

    6. Chebi:68449

    7. 1,7-dimethyl-1h-purine-2,6,8(3h,7h,9h)-trione

    8. 1,7-dimethyl-2,3,6,7,8,9-hexahydro-1h-purine-2,6,8-trione

    9. 1,7-dimethyluricacid

    10. 1,7-dimethyluric Acid-[13c4,15n3]

    11. Unii-z633z7kaju

    12. 1,7-dimethylurate

    13. Einecs 251-706-2

    14. 1,7-dimethyl Uric Acid

    15. Chembl794

    16. Schembl232390

    17. 1,7-dmua

    18. Dtxsid30187499

    19. Uric Acid, 1,7-dimethyl-

    20. Mfcd00005713

    21. Akos030254517

    22. Zinc100034396

    23. At25382

    24. Db-048510

    25. Hy-126061

    26. Cs-0090342

    27. Ft-0639134

    28. 1,7-dimethyluric Acid, >=97.0% (hplc)

    29. Q21546942

    30. 1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,7-dimethyl-

    31. 17u

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 196.16 g/mol
    Molecular Formula C7H8N4O3
    XLogP3-0.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass196.05964013 g/mol
    Monoisotopic Mass196.05964013 g/mol
    Topological Polar Surface Area81.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity386
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    1,7-Dimethyluric acid is a known human metabolite of paraxanthine.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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