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MolPort-001-846-082

MolPort-001-846-082

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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

MolPort-001-846-082

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 Formula	C₇H₇ClN₄O₂
Molecular Weight	214.61 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	214.0257532 g/mol
Monoisotopic Mass	214.0257532 g/mol
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	297
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	1

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.