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Chemistry

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Also known as: Bronchodil, Bronchospasmin, 13055-82-8, Asmaterolo, Reproterol hydrochloride [usan], W-2946m

Molecular Formula

C₁₈H₂₄ClN₅O₅

Molecular Weight

425.9 g/mol

InChI Key

XSFWDHONRBZVEJ-UHFFFAOYSA-N

FDA UNII

Y4I1COJ8W8

1 2D Structure

Bronchodil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

2.1.2 InChI

InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H

2.1.3 InChI Key

XSFWDHONRBZVEJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O.Cl

2.2 Other Identifiers

2.2.1 UNII

Y4I1COJ8W8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bronchospasmin

2. Epiferol

3. Reproterol

4. Reproterol Monohydrochloride

5. Reproterol, (-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Bronchodil

2. Bronchospasmin

3. 13055-82-8

4. Asmaterolo

5. Reproterol Hydrochloride [usan]

6. W-2946m

7. D-1959.hcl

8. Y4i1coj8w8

9. 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione Monohydrochloride

10. 13055-82-8 (hcl)

11. 1h-purine-2,6-dione, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-, Monohydrochloride

12. Reproterol Hydrochloride (usan)

13. Reproterol Hcl

14. 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione Hydrochloride

15. 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione Monohydrochloride

16. 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

17. D 1959 Hcl

18. Einecs 235-942-3

19. Unii-y4i1coj8w8

20. Einecs 254-666-4

21. Reproterolhydrochlorid

22. D 1959 (-)

23. 7-(3-((beta,3,5-trihydroxyphenethyl)amino)propyl)theophylline Monohydrochloride

24. 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl)amino)propyl)theophylline Hydrochloride

25. 1h-purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-1,3-dimethyl-, Monohydrochloride, (-)-

26. 39878-37-0

27. Schembl637198

28. D-1959 Hydrochloride

29. Chembl2104771

30. Dtxsid60926797

31. Reproterol Hydrochloride [mi]

32. Akos022180842

33. Reproterol Hydrochloride [mart.]

34. Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-, Hydrochloride

35. Reproterol Hydrochloride [who-dd]

36. 62932-28-9

37. 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione Hydrochloride

38. D05718

39. Q27294256

40. 7-(3-((.beta.,3,5-trihydroxyphenethyl)amino)propyl)theophylline Monohydrochloride

41. Theophylline, 7-(3-((.beta.,3,5-trihydroxyphenethyl)amino)propyl)-, Hydrochloride

42. 1h-purine-2,6-dione, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-, Hydrochloride (1:1)

43. 7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione--hydrogen Chloride (1/1)

44. 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-d

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄ClN₅O₅
Molecular Weight	425.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	425.1465966 g/mol
Monoisotopic Mass	425.1465966 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2