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    Technical details about MolPort-001-846-082, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-846-082

    APIs // Active Pharmaceutical Ingredients

    MARKET PLACE

    ANALYTICAL SOLUTION(s)

    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: 85-18-7, 1,3-dimethyl-8-chloroxanthine, 8-chloro-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione, 8-chloro-1,3-dimethyl-7h-purine-2,6-dione, Chlortheophylline, Theophylline, 8-chloro-
    Molecular Formula
    C7H7ClN4O2
    Molecular Weight
    214.61  g/mol
    InChI Key
    RYIGNEOBDRVTHA-UHFFFAOYSA-N
    FDA UNII
    GE2UA340FM
    8-Chlorotheophylline is a stimulant drug of the xanthine chemical class, with physiological effects similar to caffeine. Its main use is in combination with [Diphenhydramine] as the antiemetic drug [Dimenhydrinate]. The stimulant properties of 8-chlorotheophylline are thought to ward off the drowsiness caused by diphenhydramine's anti-histamine activity in the central nervous system. 8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-chloro-1,3-dimethyl-7H-purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
    2.1.3 InChI Key
    RYIGNEOBDRVTHA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    GE2UA340FM
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 8-chlorotheophylline, Sodium Salt

    2. S8ct

    3. Sodium-8-chlorotheophylline

    2.3.2 Depositor-Supplied Synonyms

    1. 85-18-7

    2. 1,3-dimethyl-8-chloroxanthine

    3. 8-chloro-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

    4. 8-chloro-1,3-dimethyl-7h-purine-2,6-dione

    5. Chlortheophylline

    6. Theophylline, 8-chloro-

    7. 8-chloro-theophylline

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

    9. 8-chloro-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

    10. Chlorotheophylline

    11. Nsc 6113

    12. 8-chloro-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione

    13. Ge2ua340fm

    14. Chembl88611

    15. Chebi:59771

    16. 8-chloro-1,3-dimethyl-2,6(1h,3h)-purinedione

    17. Nsc-6113

    18. 8-chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

    19. 8-chlortheophyllin

    20. 8-chloro-1,3-dimethyl-2,6-purinedione

    21. Einecs 201-590-4

    22. Unii-ge2ua340fm

    23. 8-chloro-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione

    24. 8-chorotheophylline

    25. 8-chlorotheophyline

    26. Mfcd00005581

    27. 2uy3

    28. 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    29. 8-chlortheophylline

    30. Ec 201-590-4

    31. Oprea1_038673

    32. Oprea1_741931

    33. Schembl411139

    34. Amy493

    35. Dtxsid5043764

    36. 1,3-dimethyl 8-chloro Xanthine

    37. Nsc6113

    38. Bbl009700

    39. Bdbm50331852

    40. Stk701164

    41. 8-chlortheophylline [who-dd]

    42. 8-chlorotheophylline [usp-rs]

    43. Akos000119705

    44. Akos005521865

    45. Zinc100018165

    46. Db14132

    47. As-67718

    48. Db-056856

    49. Ft-0631394

    50. Pamabrom Related Compound A [usp-rs]

    51. D97697

    52. Ab01563382_01

    53. A841253

    54. Sr-01000479303

    55. Q4644272

    56. Sr-01000479303-1

    57. W-104090

    58. 1h-purine-2, 8-chloro-3,7-dihydro-1,3-dimethyl-

    59. 8-chloro-1,3-dimethyl-3,7-dihydropurine-2,6-dione

    60. 8-chloro-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione #

    61. 8-chloro-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione, Aldrichcpr

    62. H33

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 214.61 g/mol
    Molecular Formula C7H7ClN4O2
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass214.0257532 g/mol
    Monoisotopic Mass214.0257532 g/mol
    Topological Polar Surface Area69.3 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity297
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    When used in combination with [DB01075] as the antiemetic [DB00985], 8-chlorotheophylline is indicated for the prevention and treatment of nausea, vomiting, or vertigo of motion sickness.

    5 Pharmacology and Biochemistry
    5.1 Mechanism of Action

    8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation.

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