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    Chemistry

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    Also known as: 13425-39-3, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate, Sn6d1v68dl, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)ethyl nicotinate, Unii-sn6d1v68dl, Einecs 236-544-2
    Molecular Formula
    C15H15N5O4
    Molecular Weight
    329.31  g/mol
    InChI Key
    ZWIAODBBEZGVPY-UHFFFAOYSA-N
    FDA UNII
    SN6D1V68DL
    Etofylline Nicotinate
    Etofylline nicotinate, a theophylline derivative, is a drug that causes vasodilation and relaxation of smooth muscle.
    1 2D Structure

    Etofylline Nicotinate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
    2.1.3 InChI Key
    ZWIAODBBEZGVPY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)C3=CN=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    SN6D1V68DL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13425-39-3

    2. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl Pyridine-3-carboxylate

    3. Sn6d1v68dl

    4. 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)ethyl Nicotinate

    5. Unii-sn6d1v68dl

    6. Einecs 236-544-2

    7. Schembl1649975

    8. Chembl3707239

    9. Dtxsid30158609

    10. Chebi:135405

    11. Etofylline Nicotinate [mi]

    12. Zinc5425173

    13. Etofylline Nicotinate [who-dd]

    14. Db13842

    15. Q15408405

    16. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)ethyl Nicotinate

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 329.31 g/mol
    Molecular Formula C15H15N5O4
    XLogP30
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass329.11240398 g/mol
    Monoisotopic Mass329.11240398 g/mol
    Topological Polar Surface Area97.6 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity528
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    C - Cardiovascular system

    C04 - Peripheral vasodilators

    C04A - Peripheral vasodilators

    C04AD - Purine derivatives

    C04AD04 - Etofylline nicotinate

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