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Theodrenaline

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Chemistry

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Also known as: 13460-98-5, Noradrenaline theophylline, Rw8pd99t8g, 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione, Theodrenaline (inn), 7-(2-(2-(3,4-dihydroxyphenyl)-2-hydroxyethylamino)ethyl)theophylline

Molecular Formula

C₁₇H₂₁N₅O₅

Molecular Weight

375.4 g/mol

InChI Key

WMCMJIGLYZDKRN-UHFFFAOYSA-N

FDA UNII

RW8PD99T8G

Theodrenaline is under investigation in clinical trial NCT01311414 (Effect of Cafedrine/Theodrenaline and Urapidil on Cerebral Oxygenation).

1 2D Structure

Theodrenaline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

2.1.2 InChI

InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

2.1.3 InChI Key

WMCMJIGLYZDKRN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O

2.2 Other Identifiers

2.2.1 UNII

RW8PD99T8G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Noradrenaline Theophylline

2. Noradrenaline Theophylline, (r)-isomer

3. Noradrenaline Theophylline, Hydrochloride

4. Noradrenaline Theophylline, Monohydrochloride, (r)-isomer

5. Theodrenaline Hydrochloride

6. Theodrenaline Hydrochloride, (r)-isomer

7. Theodrenaline, (r)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 13460-98-5

2. Noradrenaline Theophylline

3. Rw8pd99t8g

4. 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

5. Theodrenaline (inn)

6. 7-(2-(2-(3,4-dihydroxyphenyl)-2-hydroxyethylamino)ethyl)theophylline

7. Theodrenaline [inn]

8. Norphedrinoethyltheophylline

9. Theodrenalina [dcit]

10. Teodrenalina

11. Theodrenalina

12. Theodrenalinum

13. Theodrenaline [inn:ban]

14. Teodrenalina [inn-spanish]

15. Theodrenalinum [inn-latin]

16. Unii-rw8pd99t8g

17. Brn 0590101

18. Theodrenalin

19. D 470

20. 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)theophylline

21. 5-26-14-00012 (beilstein Handbook Reference)

22. 7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

23. Schembl150110

24. Theodrenaline [who-dd]

25. Chembl2107608

26. Dtxsid40864406

27. Chebi:135580

28. 7-(2-(2-hydroxy-2-(3,4-dihydroxyphenyl)ethylamino)ethyl)theophylline

29. Hy-u00344

30. Akos015913854

31. Theophylline, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-

32. Cs-7379

33. Db12927

34. D07155

35. Q7782198

36. Theophylline, 7-(2-((beta,3,4-trihydroxyphenethyl)amino)ethyl)-

37. (+/-)-7-(2-(2-(3,4-dihydroxyphenyl)-2-hydroxyethylamino)ethyl)theophylline

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁N₅O₅
Molecular Weight	375.4 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	375.15426879 g/mol
Monoisotopic Mass	375.15426879 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	564
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	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

4.2 ATC Code

C - Cardiovascular system

C01 - Cardiac therapy

C01C - Cardiac stimulants excl. cardiac glycosides

C01CA - Adrenergic and dopaminergic agents

C01CA23 - Theodrenaline

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