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    Technical details about DSSTox_CID_31585, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_31585

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    Also known as: 652-37-9, Theophylline-7-acetic acid, Acephylline, Theophyllineacetic acid, Carboxymethyltheophylline, Theophyllin-7-ylacetic acid
    Molecular Formula
    C9H10N4O4
    Molecular Weight
    238.20  g/mol
    InChI Key
    HCYFGRCYSCXKNQ-UHFFFAOYSA-N
    FDA UNII
    M494UE2YEP
    acefylline is a natural product found in Pogostemon cablin with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
    2.1.2 InChI
    InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
    2.1.3 InChI Key
    HCYFGRCYSCXKNQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    M494UE2YEP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-theophyllineacetic Acid

    2. Acefylline, Sodium Salt

    3. Acephylline

    4. Theophylline-7-acetic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 652-37-9

    2. Theophylline-7-acetic Acid

    3. Acephylline

    4. Theophyllineacetic Acid

    5. Carboxymethyltheophylline

    6. Theophyllin-7-ylacetic Acid

    7. 7-(carboxymethyl)theophylline

    8. 7-theophyllineacetic Acid

    9. 7-theophyllinylacetic Acid

    10. 1,3-dimethylxanthine-7-acetic Acid

    11. Nsc 52996

    12. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid

    13. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid

    14. Purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

    15. Caffeine Carboxylic Acid

    16. 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1h-purin-7(6h)-yl)acetic Acid

    17. Mfcd00022832

    18. Nsc-52996

    19. Doxophylline Metabolite M2

    20. M494ue2yep

    21. 7h-purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

    22. Chembl70246

    23. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic Acid

    24. 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-7-yl)acetic Acid

    25. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid

    26. 7-theophyllinessigsaeure

    27. 7-theophyllinylessigsaeure

    28. Einecs 211-490-2

    29. Unii-m494ue2yep

    30. Brn 0279221

    31. Acide Theophylline-ethanoique-7 [french]

    32. Acide Theophylline-ethanoique-7

    33. Acetyloxytheophylline

    34. Aminodal (salt/mix)

    35. Theophylline-acetic Acid

    36. Acefylline [mi]

    37. Acepifylline (salt/mix)

    38. Theophylline 7-acetic Acid

    39. Ec 211-490-2

    40. 2-(p-chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate

    41. Acefylline [who-dd]

    42. Dsstox_cid_31585

    43. Dsstox_rid_97469

    44. Dsstox_gsid_57796

    45. Oprea1_398884

    46. 5-26-14-00088 (beilstein Handbook Reference)

    47. Mls001032052

    48. Schembl308514

    49. Lczc2430

    50. Dtxsid6057796

    51. Chebi:94615

    52. Zinc57633

    53. Hms3714e15

    54. Hms3885c16

    55. Acefylline Sodium Salt (salt/mix)

    56. Hy-b1505

    57. Nsc52996

    58. Tox21_113765

    59. Bbl027883

    60. Bdbm50113248

    61. Stk801809

    62. 7h-purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

    63. Akos000120359

    64. Caffeine Carboxylic Acid [inci]

    65. Ccg-106578

    66. Cs-7963

    67. Db13573

    68. Ncgc00253638-01

    69. Cas-652-37-9

    70. Smr000718632

    71. Ts-00694

    72. Db-054784

    73. Ft-0632754

    74. S3988

    75. T2941

    76. Theophylline-7-acetic Acid, >=99.0% (t)

    77. A16822

    78. D82360

    79. A835035

    80. Af-684/00246037

    81. Sr-01000898401

    82. 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic Acid

    83. Q-201818

    84. Q4673059

    85. Sr-01000898401-2

    86. F0849-4607

    87. Z112207552

    88. Acefylline;theophyllineacetic Acid; Theophylline-7-acetic Acid

    89. Theophilline-7-acetic Acid (1,3-dimethylxantine-7-acetic Acid)

    90. 7h-purine-7-acetic Acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

    91. Purine-7-acetic Acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

    92. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid #

    93. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic Acid

    94. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic A

    95. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)aceticacid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 238.20 g/mol
    Molecular Formula C9H10N4O4
    XLogP3-0.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass238.07020481 g/mol
    Monoisotopic Mass238.07020481 g/mol
    Topological Polar Surface Area95.7 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity385
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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