Theophylline Monohydrate

Synopsis, Chemistry

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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

Theophylline Monohydrate

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 Formula	C₇H₁₀N₄O₃
Molecular Weight	198.18 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	198.07529019 g/mol
Monoisotopic Mass	198.07529019 g/mol
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Information

1 of 4
Drug Name	THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER
Active Ingredient	THEOPHYLLINE
Company	B BRAUN (Application Number: N019826)

2 of 4
Drug Name	THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER
Active Ingredient	THEOPHYLLINE
Company	B BRAUN (Application Number: N019826)

3 of 4
Drug Name	THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER
Active Ingredient	THEOPHYLLINE
Company	B BRAUN (Application Number: N019826)

4 of 4
Drug Name	THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER
Active Ingredient	THEOPHYLLINE
Company	B 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.)