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    Technical details about Gadobutrol, learn more about the structure, uses, toxicity, action, side effects and more

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    Gadobutrol

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    2D Structure
    Also known as:
    Molecular Formula
    C18H31GdN4O9
    Molecular Weight
    604.7  g/mol
    InChI Key
    ZPDFIIGFYAHNSK-FUISWZMFSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
    2.1.2 InChI
    InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15?;/m1./s1
    2.1.3 InChI Key
    ZPDFIIGFYAHNSK-FUISWZMFSA-K
    2.1.4 Canonical SMILES
    C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
    2.1.5 Isomeric SMILES
    C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)C(CO)O)CC(=O)[O-].[Gd+3]
    2.2 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 604.7 g/mol
    Molecular Formula C18H31GdN4O9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count2
    Exact Mass605.13321 g/mol
    Monoisotopic Mass605.13321 g/mol
    Topological Polar Surface Area194 A^2
    Heavy Atom Count32
    Formal Charge0
    Complexity555
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2