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

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    Calcobutrol Sodium

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    PharmaCompass

    EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

    Axplora- The partner of choice for complex APIs.

    2D Structure
    1. 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
    1 2D Structure

    2D Structure

    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
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