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    Cefathiamidine

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 33075-00-2, 8m7cas5t8l, Cefathiamidine impurity 3, (6r,7r)-3-(acetyloxymethyl)-7-[[2-[n,n'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Unii-8m7cas5t8l, Cephathiamidine
    Molecular Formula
    C19H28N4O6S2
    Molecular Weight
    472.6  g/mol
    InChI Key
    JYXACOFERDBGGQ-RHSMWYFYSA-N
    FDA UNII
    8M7CAS5T8L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1
    2.1.3 InChI Key
    JYXACOFERDBGGQ-RHSMWYFYSA-N
    2.1.4 Canonical SMILES
    CC(C)NC(=NC(C)C)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)NC(=NC(C)C)SCC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8M7CAS5T8L
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-(alpha-(n,n'-diisopropyl Amidinothio)acetylamido) Cephalosporamic Acid Inner Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 33075-00-2

    2. 8m7cas5t8l

    3. Cefathiamidine Impurity 3

    4. (6r,7r)-3-(acetyloxymethyl)-7-[[2-[n,n'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    5. Unii-8m7cas5t8l

    6. Cephathiamidine

    7. Xianlisu

    8. 3-chloromethylacetophenone

    9. Cefathiamidine [who-dd]

    10. Chembl4303356

    11. Chebi:134698

    12. Bcp11974

    13. Zinc22001607

    14. 7-(alpha-((n,n'-diisopropylamidino)thio)acetylamino)cephalosporanic Acid

    15. Akos025311505

    16. Ccg-269465

    17. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-((acetyloxy)methyl)-7-((((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6r-trans)-

    18. As-16044

    19. Hy-107329

    20. Ls-150050

    21. Cs-0028153

    22. S4880

    23. D81831

    24. 075c002

    25. A918837

    26. Q27270750

    27. (7r)-7-(2-((n,n'-diisopropylamidino)thio)acetamido)cephalosporanic Acid

    28. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-(2-((n,n'-diisopropyla

    29. (6r,7r)-3-(acetoxymethyl)-7-(2-(((z)-n,n'-diisopropylcarbamimidoyl)thio)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    30. (6r,7r)-7-(2-((n,n'-diisopropylamidino)thio)acetamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid Acetate (ester)

    31. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-((acetyloxy)methyl)-7-((2-((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6r,7r)-

    32. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-(2-((n,n'-diisopropylamidino)thio)acetamido)-3-(hydroxymethyl)-8-oxo-, Acetate

    33. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid,3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6r,7r)-

    2.4 Create Date
    2007-02-28
    3 Chemical and Physical Properties
    Molecular Weight 472.6 g/mol
    Molecular Formula C19H28N4O6S2
    XLogP30.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass472.14502697 g/mol
    Monoisotopic Mass472.14502697 g/mol
    Topological Polar Surface Area188 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1