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    2,6-Dioxo-1,2,3,6-tetrahydropurine

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 39Xls

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    2D Structure
    Also known as: 69-89-6, 2,6-dihydroxypurine, 2,6-dioxopurine, Isoxanthine, Xanthin, Xanthic oxide
    Molecular Formula
    C5H4N4O2
    Molecular Weight
    152.11  g/mol
    InChI Key
    LRFVTYWOQMYALW-UHFFFAOYSA-N
    FDA UNII
    1AVZ07U9S7
    A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,7-dihydropurine-2,6-dione
    2.1.2 InChI
    InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
    2.1.3 InChI Key
    LRFVTYWOQMYALW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=NC2=C(N1)C(=O)NC(=O)N2
    2.2 Other Identifiers
    2.2.1 UNII
    1AVZ07U9S7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 69-89-6

    2. 2,6-dihydroxypurine

    3. 2,6-dioxopurine

    4. Isoxanthine

    5. Xanthin

    6. Xanthic Oxide

    7. 1h-purine-2,6(3h,7h)-dione

    8. Pseudoxanthine

    9. 1h-purine-2,6-diol

    10. 9h-purine-2,6-diol

    11. Purine-2,6-diol

    12. 1h-purine-2,6-dione, 3,7-dihydro-

    13. 3,7-dihydro-1h-purine-2,6-dione

    14. 3,7-dihydropurine-2,6-dione

    15. 2,6(1,3)-purinedion

    16. Purine-2(3h),6(1h)-dione

    17. 2,6-dioxo-1,2,3,6-tetrahydropurine

    18. Usaf Cb-17

    19. 9h-xanthine

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

    21. Xan

    22. 1h-purine-2,6-dione, 3,9-dihydro-

    23. 9h-purine-2,6-(1h,3h)-dione

    24. Purine-2,6-(1h,3h)-dione

    25. Nsc 14664

    26. Epa Pesticide Chemical Code 116900

    27. Purine-2,6(1h,3h)-dione

    28. Chebi:17712

    29. Ai3-52268

    30. 7h-purine-2,6-diol

    31. 9h-purine-2,6(1h,3h)-dione

    32. Mfcd00078453

    33. Chembl1424

    34. 1avz07u9s7

    35. 3,9-dihydropurine-2,6-dione

    36. Nsc-14664

    37. 1262670-81-4

    38. 1h-purine-2,6(3h,9h)-dione

    39. Xanthine (van)

    40. Ccris 994

    41. Einecs 200-718-6

    42. Unii-1avz07u9s7

    43. Dioxopurine

    44. Dioxypurin

    45. 7h-xanthine

    46. 2-oxohypoxanthine

    47. 2,6-dioxypurine

    48. Xanthine,(s)

    49. 2,6-dihydroxypurin

    50. Xanthine, 98%

    51. Purine-2,3h)-dione

    52. Xanthine, >=99%

    53. Xanthine-13c15n2

    54. 2uz9

    55. Xanthine [inci]

    56. Xanthine [mi]

    57. Xanthine-13c-15n2

    58. Bmse000127

    59. Molmap_000070

    60. Xanthine [who-dd]

    61. Xanthine, P.a., 99%

    62. 9h-purine-2,3h)-dione

    63. Cambridge Id 5126190

    64. Schembl4965

    65. Xanthine (van) (8ci)

    66. 2,2,3,6-tetrahydropurine

    67. Oprea1_474175

    68. 1h,3h,7h-xanthine

    69. 1h,3h,9h-xanthine

    70. Xanthine, Bioultra, >=99%

    71. Amy239

    72. Gtpl4557

    73. Dtxsid4035120

    74. 3,7-dihydro-purine-2,6-dione

    75. 3,9-dihydro-purine-2,6-dione

    76. Bdbm82009

    77. Chebi:48517

    78. Lrfvtywoqmyalw-uhfffaoysa-

    79. 2,6-dihydroxypurine; Isoxanthine

    80. Hms1659g11

    81. Hms3604g12

    82. Bcp15189

    83. Cas_1188

    84. Nsc_1188

    85. Nsc14664

    86. 1h-purine-2,6(3h, 7h)-dione

    87. Bbl028159

    88. Bdbm50227193

    89. Stl064827

    90. Stl453051

    91. Zinc13517187

    92. Akos000498219

    93. Akos005208756

    94. Akos015896921

    95. Ac-8422

    96. Am83905

    97. Ccg-266216

    98. Cs-w018105

    99. Db02134

    100. Fs-3231

    101. Hy-w017389

    102. Sdccgmls-0065805.p001

    103. Cid 5280342

    104. 2,6-dioxo-1,2,3, 6-tetrahydropurine

    105. Ncgc00164338-01

    106. Sy030113

    107. Db-015929

    108. 2,3,6,7-tetrahydro-1h-purine-2,6-dione

    109. Ft-0631300

    110. S3693

    111. X0004

    112. C00385

    113. D71218

    114. Q50980

    115. X-0950

    116. Ab00171825-02

    117. A836687

    118. Z57825360

    119. 92ab342e-6550-4b2b-ad76-e75ac1c2eb45

    120. Xanthine, >=99.5% (hplc), Purified By Recrystallization

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 152.11 g/mol
    Molecular Formula C5H4N4O2
    XLogP3-0.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass152.03342538 g/mol
    Monoisotopic Mass152.03342538 g/mol
    Topological Polar Surface Area86.9 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity217
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1