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    CAS 76028-96-1 manufacturers and suppliers on PharmaCompass

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    CAS 76028-96-1

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    CAS 76028-96-1
    Also known as: 76028-96-1, (2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-butoxy-1-oxopropan-2-yl)oxyiminoacetic acid, 1,2,4-thiadiazole-3-acetic acid, 5-amino-a-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (z)-, Schembl10848336, (2e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(1-butoxy-1-oxopropan-2-yl)oxy]imino}acetic acid, Bda02896
    Molecular Formula
    C11H16N4O5S
    Molecular Weight
    316.34  g/mol
    InChI Key
    HBJZQUOXCNYJOA-AUWJEWJLSA-N
    1 2D Structure

    CAS 76028-96-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-butoxy-1-oxopropan-2-yl)oxyiminoacetic acid
    2.1.2 InChI
    InChI=1S/C11H16N4O5S/c1-3-4-5-19-10(18)6(2)20-14-7(9(16)17)8-13-11(12)21-15-8/h6H,3-5H2,1-2H3,(H,16,17)(H2,12,13,15)/b14-7-
    2.1.3 InChI Key
    HBJZQUOXCNYJOA-AUWJEWJLSA-N
    2.1.4 Canonical SMILES
    CCCCOC(=O)C(C)ON=C(C1=NSC(=N1)N)C(=O)O
    2.1.5 Isomeric SMILES
    CCCCOC(=O)C(C)O/N=C(/C1=NSC(=N1)N)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 76028-96-1

    2. (2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-butoxy-1-oxopropan-2-yl)oxyiminoacetic Acid

    3. 1,2,4-thiadiazole-3-acetic Acid, 5-amino-a-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (z)-

    4. Schembl10848336

    5. (2e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(1-butoxy-1-oxopropan-2-yl)oxy]imino}acetic Acid

    6. Bda02896

    7. As-83322

    8. A865565

    2.2.2 Other Synonyms

    1. 76028-96-1

    2. Cas 76028-96-1

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 316.34 g/mol
    Molecular Formula C11H16N4O5S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area165
    Heavy Atom Count21
    Formal Charge0
    Complexity406
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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