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    Chemistry

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    Also known as: Calcium sodium butrol, Po5286589k, Q27286665, 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, calcium, sodium salt (1:1), (r*,s*)-(+/-)-
    Molecular Formula
    C18H31CaN4NaO9
    Molecular Weight
    510.5  g/mol
    InChI Key
    YZRJMLDIJKMCBB-FXUMYAARSA-K
    FDA UNII
    PO5286589K
    Calcobutrol Sodium
    1 2D Structure

    Calcobutrol Sodium

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;sodium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
    2.1.2 InChI
    InChI=1S/C18H34N4O9.Ca.Na/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;+2;+1/p-3/t14-,15-;;/m1../s1
    2.1.3 InChI Key
    YZRJMLDIJKMCBB-FXUMYAARSA-K
    2.1.4 Canonical SMILES
    C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Na+].[Ca+2]
    2.1.5 Isomeric SMILES
    C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Na+].[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    PO5286589K
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Calcium Sodium Butrol

    2. Po5286589k

    3. Q27286665

    4. 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, Calcium, Sodium Salt (1:1), (r*,s*)-(+/-)-

    2.4 Create Date
    2015-03-18
    3 Chemical and Physical Properties
    Molecular Weight 510.5 g/mol
    Molecular Formula C18H31CaN4NaO9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count7
    Exact Mass510.1614637 g/mol
    Monoisotopic Mass510.1614637 g/mol
    Topological Polar Surface Area194 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity532
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

    API SUPPLIERS

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    API Reference Price

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    05-Nov-2021
    23-May-2024
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