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    Strontium Ranelate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 796104-87-5, 391rt5q293, Ncgc00181349-01, 3-thiopheneacetic acid, 5-(bis(carboxymethyl)amino)-2-carboxy-4-cyano-, strontium salt, hydrate (1:2:7), Distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate, 135459-87-9
    Molecular Formula
    C12H20N2O15SSr2
    Molecular Weight
    639.6  g/mol
    InChI Key
    BHMMKFQLHGVSRL-UHFFFAOYSA-J
    FDA UNII
    391RT5Q293
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate
    2.1.2 InChI
    InChI=1S/C12H10N2O8S.7H2O.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;;;;;;;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);7*1H2;;/q;;;;;;;;2*+2/p-4
    2.1.3 InChI Key
    BHMMKFQLHGVSRL-UHFFFAOYSA-J
    2.1.4 Canonical SMILES
    C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Sr+2].[Sr+2]
    2.2 Other Identifiers
    2.2.1 UNII
    391RT5Q293
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 796104-87-5

    2. 391rt5q293

    3. Ncgc00181349-01

    4. 3-thiopheneacetic Acid, 5-(bis(carboxymethyl)amino)-2-carboxy-4-cyano-, Strontium Salt, Hydrate (1:2:7)

    5. Distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate

    6. 135459-87-9

    7. Unii-391rt5q293

    8. Dsstox_cid_26918

    9. Dsstox_rid_82014

    10. Dsstox_gsid_46918

    11. Chembl3182450

    12. Dtxsid7046918

    13. Tox21_112807

    14. Ac-748

    15. Mfcd12031997

    16. Akos015964936

    17. Ncgc00181349-02

    18. Cas-796104-87-5

    19. Ft-0688439

    20. Q27256841

    2.4 Create Date
    2008-08-12
    3 Chemical and Physical Properties
    Molecular Weight 639.6 g/mol
    Molecular Formula C12H20N2O15SSr2
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count4
    Exact Mass639.8696636 g/mol
    Monoisotopic Mass639.8696636 g/mol
    Topological Polar Surface Area223 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity533
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count10