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    Chemistry

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    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
    acefylline is a natural product found in Pogostemon cablin with data available.
    1 2D Structure

    Acefylline

    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

    API Reference Price

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    06-Jan-2021
    18-Oct-2024
    KGS
    overview
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    Average Price (USD/KGS)

    Number of Transactions

    Total Quantity (KGS)

    Total Value (USD)

    Quantity (KGS) & Unit rate (USD/KGS) over time

    API Imports and Exports

    Importing Country Total Quantity
    (KGS)    		 Average Price
    (USD/KGS)    		 Number of Transactions

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