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    CAS 1076-22-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1076-22-8, 2,6-dihydroxy-3-methylpurine, 3-methyl-1h-purine-2,6(3h,7h)-dione, 3-methyl-7h-purine-2,6-dione, 3 mx, Xanthine, 3-methyl-
    Molecular Formula
    C6H6N4O2
    Molecular Weight
    166.14  g/mol
    InChI Key
    GMSNIKWWOQHZGF-UHFFFAOYSA-N
    FDA UNII
    WS6X982OEC
    purine analog is a natural product found in Arabidopsis thaliana, Symplegma rubra, and Apis cerana with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methyl-7H-purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
    2.1.3 InChI Key
    GMSNIKWWOQHZGF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)NC1=O)NC=N2
    2.2 Other Identifiers
    2.2.1 UNII
    WS6X982OEC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-methylxanthine, Methyl-(13)c-labeled

    2. 3-methylxanthine, Monopotassium Salt

    3. 3-methylxanthine, Monosodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 1076-22-8

    2. 2,6-dihydroxy-3-methylpurine

    3. 3-methyl-1h-purine-2,6(3h,7h)-dione

    4. 3-methyl-7h-purine-2,6-dione

    5. 3 Mx

    6. Xanthine, 3-methyl-

    7. 3-methyl Xanthine

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

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

    10. 3-methyl-7h-xanthine

    11. 3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    12. Mfcd00005580

    13. Chembl619

    14. Ws6x982oec

    15. Theophylline Related Compound B

    16. 3-methyl-3,7-dihydro-1h-purine-2,6-dione

    17. Chebi:62207

    18. Nsc-515466

    19. 3-methyl-3,9-dihydro-purine-2,6-dione

    20. 3-methyl-3,9-dihydro-1h-purine-2,6-dione

    21. 3-methyl-3,7-dihydro-1h-purine-2,6-dione (3-methylxanthine)

    22. Ccris 5817

    23. 3-methyl-3,7(9)-dihydro-purine-2,6-dione

    24. Einecs 214-058-1

    25. Unii-ws6x982oec

    26. Nsc 515466

    27. 3-methyl-xanthine

    28. 3-methyl-9h-xanthine

    29. Spectrum_001898

    30. 3-methyl-1h-purine-2,6(3h,9h)-dione

    31. Specplus_000737

    32. Linagliptin Intermediates

    33. Spectrum2_000502

    34. Spectrum3_001652

    35. Spectrum4_001571

    36. Spectrum5_001544

    37. 3-methylxanthine, 98%

    38. N(1)-demethyltheophylline

    39. 2-oxo-3-methylhypoxanthine

    40. Oprea1_233226

    41. Oprea1_288071

    42. Bspbio_003403

    43. Kbiogr_002122

    44. Kbioss_002428

    45. Bidd:gt0266

    46. Divk1c_006833

    47. Schembl237146

    48. Spectrum1504182

    49. Spbio_000423

    50. Schembl8663339

    51. 3-methyl-3h-purine-2,6-diol

    52. 3-methyl-9h-purine-2,6-dione

    53. Chebi:62208

    54. Kbio1_001777

    55. Kbio2_002422

    56. Kbio2_004990

    57. Kbio2_007558

    58. Kbio3_002623

    59. Dtxsid90148107

    60. 1-methylxanthine (1-mx)

    61. Bcp18161

    62. Zinc4685854

    63. Bbl012772

    64. Bdbm50001515

    65. Ccg-39565

    66. Geo-01981

    67. Nsc515466

    68. S6186

    69. Stk776266

    70. Wln: T56 Bm Dn Fnvmvj F1

    71. Akos002272340

    72. Akos004120009

    73. Akos006221835

    74. Zinc100459831

    75. Cs-w020049

    76. Ds-1280

    77. 3-methyl-3,7-dihydropurine-2,6-dione

    78. 1h-purine-2, 3,7-dihydro-3-methyl-

    79. Ncgc00095330-01

    80. Ncgc00095330-02

    81. Ncgc00178088-01

    82. 3-methyl-3,7-dihydro-purine-2,6-dione

    83. Hy-50723

    84. Sy031706

    85. Db-040769

    86. 3,9-dihydro-3-methyl-1h-purine-2,6-dione

    87. Am20080030

    88. Ft-0616197

    89. M2073

    90. Theophylline Impurity B [ep Impurity]

    91. Pentoxifylline Impurity B [ep Impurity]

    92. 3-methyl-3,9-dihydro-1h-purine-2,6-dione #

    93. 3-methyl-3,9-dihydro-2h,6h-purine-2,6-dione

    94. 3-methyl-7h-purine-2,6-dione;3-methylxanthine

    95. Theophylline Related Compound B [usp-rs]

    96. 076m228

    97. A801730

    98. J-505016

    99. W-108741

    100. Q27888118

    101. Theophylline Related Compound B [usp Impurity]

    102. Theophylline Monohydrate Impurity B [ep Impurity]

    103. Z1741977122

    104. 3-methyl-3,9-dihydro-purine-2,6-dione(3-methyl Xanthine)

    105. Theophylline Related Compound B, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 166.14 g/mol
    Molecular Formula C6H6N4O2
    XLogP3-0.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass166.04907545 g/mol
    Monoisotopic Mass166.04907545 g/mol
    Topological Polar Surface Area78.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity242
    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

    3-Methylxanthine is a known human metabolite of theobromine and theophylline.

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