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    Theophylline Monohydrate

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5967-84-0, Quibron, Theolair-sr, Theochron, 1,3-dimethylxanthine monohydrate, Theophylline (monohydrate)
    Molecular Formula
    C7H10N4O3
    Molecular Weight
    198.18  g/mol
    InChI Key
    INQSMEFCAIHTJG-UHFFFAOYSA-N
    FDA UNII
    C137DTR5RG
    A methyl xanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Theophylline inhibits the 3',5'-CYCLIC NUCLEOTIDE PHOSPHODIESTERASE that degrades CYCLIC AMP thus potentiates the actions of agents that act through ADENYLYL CYCLASES and cyclic AMP.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3-dimethyl-7H-purine-2,6-dione;hydrate
    2.1.2 InChI
    InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
    2.1.3 InChI Key
    INQSMEFCAIHTJG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)NC=N2.O
    2.2 Other Identifiers
    2.2.1 UNII
    C137DTR5RG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,3 Dimethylxanthine

    2. 1,3-dimethylxanthine

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

    4. Accurbron

    5. Aerobin

    6. Aerolate

    7. Afonilum Retard

    8. Anhydrous, Theophylline

    9. Aquaphyllin

    10. Armophylline

    11. Bronchoparat

    12. Bronkodyl

    13. Constant T

    14. Constant-t

    15. Constantt

    16. Ct, Theo Von

    17. Elixophyllin

    18. Euphylong

    19. Glycinate, Theophylline Sodium

    20. Glycine Theophyllinate

    21. Lodrane

    22. Monospan

    23. Nuelin

    24. Nuelin S.a.

    25. Quibron T Sr

    26. Quibron T-sr

    27. Quibron Tsr

    28. Slo Phyllin

    29. Slo-phyllin

    30. Slophyllin

    31. Sodium Glycinate, Theophylline

    32. Somophyllin T

    33. Somophyllin-t

    34. Somophyllint

    35. Sustaire

    36. Synophylate

    37. Theo 24

    38. Theo Dur

    39. Theo Von Ct

    40. Theo-24

    41. Theo-dur

    42. Theo24

    43. Theobid

    44. Theocin

    45. Theoconfin Continuous

    46. Theodur

    47. Theolair

    48. Theolix

    49. Theon

    50. Theonite

    51. Theopek

    52. Theophyllinate, Glycine

    53. Theophylline

    54. Theophylline Anhydrous

    55. Theophylline Sodium Glycinate

    56. Theospan

    57. Theostat

    58. Theovent

    59. Uniphyl

    60. Uniphyllin

    61. Uniphylline

    62. Von Ct, Theo

    2.3.2 Depositor-Supplied Synonyms

    1. 5967-84-0

    2. Quibron

    3. Theolair-sr

    4. Theochron

    5. 1,3-dimethylxanthine Monohydrate

    6. Theophylline (monohydrate)

    7. Aquaphyllin

    8. Elixomin

    9. Theolixir

    10. Theophyl

    11. Elixophyllin Sr

    12. Theophylline-sr

    13. Somophyllin-crt

    14. Theo-24

    15. Aerolate Sr

    16. Theophyl-sr

    17. Uni-dur

    18. Theoclear-80

    19. Quibron-t/sr

    20. T-phyl

    21. Labid

    22. Theoclear-200

    23. Theophylline Hydrate

    24. Theoclear L.a.-130

    25. Theobid Jr.

    26. 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, Monohydrate

    27. C137dtr5rg

    28. 5967-84-0 (hydrate)

    29. Theophylline (usp)

    30. Theophylline [usp]

    31. Quibron Plus

    32. Theo-sav

    33. 1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione Hydrate

    34. Theophyllinemonohydrate

    35. Aerolate Jr

    36. Theoclear-100

    37. Theoclear L.a.-260

    38. Unii-c137dtr5rg

    39. Theophylline [usp:ban:jan]

    40. Accurbron (tn)

    41. Prestwick_1055

    42. Theophylline In Dextrose 5% In Plastic Container

    43. Theophylline And Dextrose 5% In Plastic Container

    44. Theophylline 0.2% And Dextrose 5% In Plastic Container

    45. Theophylline 0.4% And Dextrose 5% In Plastic Container

    46. Theophylline 0.04% And Dextrose 5% In Plastic Container

    47. Theophylline 0.08% And Dextrose 5% In Plastic Container

    48. Theophylline 0.16% And Dextrose 5% In Plastic Container

    49. Theophylline 0.32% And Dextrose 5% In Plastic Container

    50. Theophylline [ii]

    51. Theophylline [jan]

    52. Theophylline [iarc]

    53. Theophylline [inci]

    54. Theophylline [vandf]

    55. Schembl387338

    56. Chembl1355736

    57. Hy-b0809a

    58. Dtxsid40208361

    59. Hms1570p07

    60. Hms2097p07

    61. Hms3714p07

    62. Theophylline [ep Impurity]

    63. Theophylline [orange Book]

    64. Theophylline [usp Monograph]

    65. Mfcd00151659

    66. Akos015960702

    67. Ccg-220873

    68. Nsc 757346

    69. Ncgc00017052-01

    70. Theophylline Monohydrate [who-dd]

    71. Ac-12160

    72. Ac-33575

    73. Caffeine Impurity A [ep Impurity]

    74. Cas-5967-84-0

    75. 1,3-dimethyl-7h-purine-2,6-dione;hydrate

    76. Cs-0013828

    77. Ft-0694001

    78. Dicurin Procaine Component Theophylline

    79. Diprophylline Impurity B [ep Impurity]

    80. D06103

    81. Theophylline Monohydrate [ep Monograph]

    82. Theophylline Component Of Dicurin Procaine

    83. Mersalyl-theophylline Component Theophylline

    84. 1,3-dimethyl-1h-purine-2,6(3h,7h)-dionehydrate

    85. Sr-01000075195-6

    86. 1,3-dimethyl-1h-purine-2,6(3h,7h)-dione Hydrate

    87. Caffeine Monohydrate Impurity A [ep Impurity]

    88. Q47495785

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 198.18 g/mol
    Molecular Formula C7H10N4O3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass198.07529019 g/mol
    Monoisotopic Mass198.07529019 g/mol
    Topological Polar Surface Area70.3 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity267
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 4  
    Drug NameTHEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER
    Active IngredientTHEOPHYLLINE
    CompanyB BRAUN (Application Number: N019826)

    2 of 4  
    Drug NameTHEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER
    Active IngredientTHEOPHYLLINE
    CompanyB BRAUN (Application Number: N019826)

    3 of 4  
    Drug NameTHEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER
    Active IngredientTHEOPHYLLINE
    CompanyB BRAUN (Application Number: N019826)

    4 of 4  
    Drug NameTHEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER
    Active IngredientTHEOPHYLLINE
    CompanyB BRAUN (Application Number: N019826)

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Purinergic P1 Receptor Antagonists

    Compounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS. (See all compounds classified as Purinergic P1 Receptor Antagonists.)

    Vasodilator Agents

    Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

    Bronchodilator Agents

    Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)

    Phosphodiesterase Inhibitors

    Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases. (See all compounds classified as Phosphodiesterase Inhibitors.)