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    Technetium Tc 99M Sestamibi (USP)

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    2D Structure
    Also known as: Technetium tc 99m sestamibi (usp), Technetium (99mtc)-sestamibi, Chebi:9423, D01060
    Molecular Formula
    C36H72N6O6Tc
    Molecular Weight
    781.9  g/mol
    InChI Key
    WLRGEKXAJZHVHX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(2-methoxy-2-methylpropyl)methanimine;technetium(6+)
    2.1.2 InChI
    InChI=1S/6C6H12NO.Tc/c6*1-6(2,8-4)5-7-3;/h6*3H,5H2,1-2,4H3;/q6*-1;+6
    2.1.3 InChI Key
    WLRGEKXAJZHVHX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.[Tc+6]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Technetium Tc 99m Sestamibi (usp)

    2. Technetium (99mtc)-sestamibi

    3. Chebi:9423

    4. D01060

    2.3 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 781.9 g/mol
    Molecular Formula C36H72N6O6Tc
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count18
    Exact Mass781.45769 g/mol
    Monoisotopic Mass781.45769 g/mol
    Topological Polar Surface Area130 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity649
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count7