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    Technical details about DSSTox_CID_30853, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_30853

    PRICE INFORMATION

    ANALYTICAL SOLUTION(s)

    DIGITAL CONTENT

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 1,7-dimethylxanthine, 611-59-6, P-xanthine, 1h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, 1,7-dimethyl-3h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-1h-purine-2,6-dione
    Molecular Formula
    C7H8N4O2
    Molecular Weight
    180.16  g/mol
    InChI Key
    QUNWUDVFRNGTCO-UHFFFAOYSA-N
    FDA UNII
    Q3565Y41V7
    p-xanthine is a natural product found in Mus musculus, Citrus maxima, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,7-dimethyl-3H-purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
    2.1.3 InChI Key
    QUNWUDVFRNGTCO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=NC2=C1C(=O)N(C(=O)N2)C
    2.2 Other Identifiers
    2.2.1 UNII
    Q3565Y41V7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,7-dimethylxanthine

    2.3.2 Depositor-Supplied Synonyms

    1. 1,7-dimethylxanthine

    2. 611-59-6

    3. P-xanthine

    4. 1h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-

    5. 1,7-dimethyl-3h-purine-2,6-dione

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

    7. Xanthine, 1,7-dimethyl-

    8. Caffeine Impurity F

    9. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione

    10. 1,7-dimethyl-xanthine

    11. Chembl1158

    12. Chebi:25858

    13. Nsc-400018

    14. Q3565y41v7

    15. 1,7-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    16. Einecs 210-271-9

    17. Nsc 400018

    18. Brn 0197907

    19. Unii-q3565y41v7

    20. Mfcd00005727

    21. Paraxanthine(72%)

    22. Spectrum2_001733

    23. Spectrum3_000774

    24. Spectrum4_001207

    25. Spectrum5_001506

    26. Lopac-d-5385

    27. Paraxanthine [inci]

    28. Dsstox_cid_30853

    29. Dsstox_gsid_52281

    30. Lopac0_000389

    31. Bspbio_002448

    32. Kbiogr_001614

    33. 5-26-13-00554 (beilstein Handbook Reference)

    34. Mls000859929

    35. Divk1c_000081

    36. Schembl232702

    37. Spectrum2300170

    38. Spbio_001806

    39. Schembl4651937

    40. Dtxsid2052281

    41. Hms500e03

    42. Kbio1_000081

    43. Kbio3_001668

    44. Ninds_000081

    45. Hms2231k19

    46. Hms3261m19

    47. Hms3370a12

    48. Zinc120234

    49. Tox21_303803

    50. Tox21_500389

    51. Bdbm50042210

    52. Ccg-39489

    53. Nsc400018

    54. 1,7-dimethylxanthine, ~98%, Solid

    55. Akos015913484

    56. Cs-w017214

    57. Hy-w016498

    58. Lp00389

    59. Sdccgsbi-0050376.p003

    60. 1,7-dimethylxanthine-[13c4,15n3]

    61. Idi1_000081

    62. Ncgc00015347-01

    63. Ncgc00015347-02

    64. Ncgc00015347-03

    65. Ncgc00015347-04

    66. Ncgc00015347-05

    67. Ncgc00015347-06

    68. Ncgc00015347-07

    69. Ncgc00015347-09

    70. Ncgc00093817-01

    71. Ncgc00093817-02

    72. Ncgc00093817-03

    73. Ncgc00093817-04

    74. Ncgc00261074-01

    75. Ncgc00357087-01

    76. As-64037

    77. Caffeine Impurity F [ep Impurity]

    78. Cas-611-59-6

    79. Smr000326790

    80. Db-005072

    81. Eur J Pharmacol 179: 295 (1990)

    82. 1h-purine-2, 3,7-dihydro-1,7-dimethyl-

    83. 3-(4-methoxy-1-naphthyl)acrylicacid

    84. D5696

    85. Eu-0100389

    86. Ft-0632550

    87. Ft-0673516

    88. D 5385

    89. D94772

    90. 1,7-dimethylxanthine 100 Microg/ml In Methanol

    91. A853055

    92. Q419223

    93. Sr-01000075184

    94. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione #

    95. 1,7-dimethylxanthine 100 Microg/ml In Acetonitrile

    96. Sr-01000075184-1

    97. Brd-k24084088-001-02-2

    98. Brd-k24084088-001-06-3

    99. Caffeine Monohydrate Impurity F [ep Impurity]

    100. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione (paraxanthine; 1,7-dimethylxanthine)

    101. Paraxanthine Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

    102. 1,7-dimethyl-3,7-dihydro- 1h-purine-2,6-dione (caffeine Impurity F), Pharmaceutical Secondary Standard; Certified Reference Material

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 180.16 g/mol
    Molecular Formula C7H8N4O2
    XLogP3-0.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass180.06472551 g/mol
    Monoisotopic Mass180.06472551 g/mol
    Topological Polar Surface Area67.2 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity267
    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

    Paraxanthine has known human metabolites that include 1,7-Dimethyluric acid and 1-Methylxanthine.

    Paraxanthine is a known human metabolite of caffeine.

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

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