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    007Kg0Hto5

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    2D Structure
    Also known as: 007kg0hto5, Technetium tc 99m ferpentetate, Technetium tc 99m ferpentetate [who-dd], Q27231330, Technetium tc 99m ferpentetate [usp impurity], Technetium tc 99m iron ascorbate pentetic acid complex
    Molecular Formula
    C20H31FeN3O16Tc
    Molecular Weight
    724.2  g/mol
    InChI Key
    LDVQRVOHMMYEBK-BNVFFUDCSA-N
    FDA UNII
    007KG0HTO5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;iron;technetium-99
    2.1.2 InChI
    InChI=1S/C14H23N3O10.C6H8O6.Fe.Tc/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2,5,7-10H,1H2;;/t;2-,5+;;/m.0../s1/i;;;1+1
    2.1.3 InChI Key
    LDVQRVOHMMYEBK-BNVFFUDCSA-N
    2.1.4 Canonical SMILES
    C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Fe].[Tc]
    2.1.5 Isomeric SMILES
    C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[Fe].[99Tc]
    2.2 Other Identifiers
    2.2.1 UNII
    007KG0HTO5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 007kg0hto5

    2. Technetium Tc 99m Ferpentetate

    3. Technetium Tc 99m Ferpentetate [who-dd]

    4. Q27231330

    5. Technetium Tc 99m Ferpentetate [usp Impurity]

    6. Technetium Tc 99m Iron Ascorbate Pentetic Acid Complex

    2.4 Create Date
    2014-08-25
    3 Chemical and Physical Properties
    Molecular Weight 724.2 g/mol
    Molecular Formula C20H31FeN3O16Tc
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count18
    Exact Mass724.01162 g/mol
    Monoisotopic Mass724.01162 g/mol
    Topological Polar Surface Area303 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity714
    Isotope Atom Count1
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4