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    Theodrenaline

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    MARKET PLACE

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    2D Structure
    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

    2D Structure

    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 Weight 375.4 g/mol
    Molecular Formula C17H21N5O5
    XLogP3-0.8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass375.15426879 g/mol
    Monoisotopic Mass375.15426879 g/mol
    Topological Polar Surface Area131 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity564
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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