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    Chemistry

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    Also known as: 18833-13-1, Acefylline piperazine, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine, Acefylline piperazine (inn), Epicophylline (tn), Schembl5493561
    Molecular Formula
    C13H20N6O4
    Molecular Weight
    324.34  g/mol
    InChI Key
    SKKLFJHESZIVKT-UHFFFAOYSA-N
    Acepifylline
    1 2D Structure

    Acepifylline

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
    2.1.2 InChI
    InChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
    2.1.3 InChI Key
    SKKLFJHESZIVKT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Acefyllin Piperazinate

    2. Acephylline Piperazinate

    3. Acepifylline

    4. Acepiphyllin

    5. Etaphylline

    6. Minophylline

    7. Theophylline Ethanoate Of Piperazine

    2.2.2 Depositor-Supplied Synonyms

    1. 18833-13-1

    2. Acefylline Piperazine

    3. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid;piperazine

    4. Acefylline Piperazine (inn)

    5. Epicophylline (tn)

    6. Schembl5493561

    7. Akos015913776

    8. Ac-33576

    9. D07062

    10. 833a131

    11. Piperazine 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1h-purin-7(6h)-yl)acetate

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 324.34 g/mol
    Molecular Formula C13H20N6O4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass324.15460314 g/mol
    Monoisotopic Mass324.15460314 g/mol
    Topological Polar Surface Area120 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity412
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    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.)

    4.2 ATC Code

    R - Respiratory system

    R03 - Drugs for obstructive airway diseases

    R03D - Other systemic drugs for obstructive airway diseases

    R03DA - Xanthines

    R03DA09 - Acefylline piperazine

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