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Chemistry

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Also known as: 20684-06-4, Bamifylline hcl, Bamiphylline hydrochloride, 8102 cb, Ac 3810, Bamifylline hydrochloride [usan]

Molecular Formula

C₂₀H₂₈ClN₅O₃

Molecular Weight

421.9 g/mol

InChI Key

PDBXHPORMXSXKO-UHFFFAOYSA-N

FDA UNII

66466QLM3S

1 2D Structure

Bamifylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

2.1.2 InChI

InChI=1S/C20H27N5O3.ClH/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2;/h5-9,26H,4,10-14H2,1-3H3;1H

2.1.3 InChI Key

PDBXHPORMXSXKO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.Cl

2.2 Other Identifiers

2.2.1 UNII

66466QLM3S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bamifylline

2. Bamiphylline

3. Benzetamophylline

4. Trentadil

2.3.2 Depositor-Supplied Synonyms

1. 20684-06-4

2. Bamifylline Hcl

3. Bamiphylline Hydrochloride

4. 8102 Cb

5. Ac 3810

6. Bamifylline Hydrochloride [usan]

7. Bax 2739z

8. 20684-06-4 (hcl)

9. 3736-86-5

10. Bax-2739z

11. 66466qlm3s

12. 8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline Monohydrochloride

13. 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

14. 1h-purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Monohydrochloride

15. 8102-cb

16. Ac-3810

17. Trentadil

18. Pulmac

19. Dsstox_cid_28647

20. Dsstox_rid_82917

21. Dsstox_gsid_48721

22. Bamifylline Hydrochloride (usan)

23. Briofil

24. Mono-hcl

25. 8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione Hydrochloride

26. Benzetamophylline Hydrochloride

27. Cas-20684-06-4

28. Bax 2793z

29. Ncgc00182061-02

30. Einecs 243-967-6

31. Cb 8102

32. Unii-66466qlm3s

33. 8'-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline Hydrochloride

34. 8-benzyl-7-(n-ethyl-n-(beta-hydroxyethyl)aminoethyl)theophylline Hydrochloride

35. 7-(n-(beta-hydroxyethyl)-n-ethyl)-aminoethyl-8-benzyl-theophylline Hydrochloride

36. Schembl637064

37. Chembl2105899

38. Dtxsid4048721

39. Glxc-26021

40. Tox21_113133

41. Bamifylline Hydrochloride [mi]

42. Akos025392166

43. Tox21_113133_1

44. Ks-1411

45. 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione Hydrochloride

46. Theophylline, 8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-, Monohydrochloride

47. Bamifylline Hydrochloride [mart.]

48. Ncgc00182061-03

49. 1h-purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Hydrochloride (1:?)

50. Bamifylline Hydrochloride [who-dd]

51. D03051

52. Q27263955

53. 1h-purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Hydrochloride (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈ClN₅O₃
Molecular Weight	421.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	421.1880675 g/mol
Monoisotopic Mass	421.1880675 g/mol
Topological Polar Surface Area	81.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	554
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 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Bronchodilator Agents

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

Analgesics

Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)

Vasodilator Agents

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

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API Reference Price

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4 API Suppliers

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2 FDF Dossiers

2 Europe

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