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    Chemistry

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

    Gadobutrol

    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

    API Reference Price

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    04-Feb-2021
    03-Jul-2024
    KGS
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