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    Chemistry

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    Also known as: 15690-38-7, Deacetyl-7-aminocephalosporanic acid, (6r-trans)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 57nln1y39i, 7-amino-deacetylcephalosporanic acid, Unii-57nln1y39i
    Molecular Formula
    C8H10N2O4S
    Molecular Weight
    230.24  g/mol
    InChI Key
    BQIMPGFMMOZASS-CLZZGJSISA-N
    FDA UNII
    57NLN1Y39I
    Deacetyl-7-Aminocephalosporanic Acid
    1 2D Structure

    Deacetyl-7-Aminocephalosporanic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1
    2.1.3 InChI Key
    BQIMPGFMMOZASS-CLZZGJSISA-N
    2.1.4 Canonical SMILES
    C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CO
    2.1.5 Isomeric SMILES
    C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CO
    2.2 Other Identifiers
    2.2.1 UNII
    57NLN1Y39I
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 15690-38-7

    2. Deacetyl-7-aminocephalosporanic Acid

    3. (6r-trans)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

    4. 57nln1y39i

    5. 7-amino-deacetylcephalosporanic Acid

    6. Unii-57nln1y39i

    7. Mfcd09751258

    8. Einecs 239-787-2

    9. Haca

    10. Hydroxymethyl-7-aminocephalosporanic Acid

    11. 7-adaca

    12. 3-hydroxymethyl-7-aminoceph-3-em-4-carboxylic Acid

    13. Schembl3244823

    14. Zinc5187731

    15. Akos016010512

    16. Ds-4854

    17. Cs-0058666

    18. (+)-deacetyl-7-aminocephalosporanic Acid

    19. A809785

    20. Q27261509

    21. 7beta-amino-3-hydroxymethyl -3-cephem-4-carboxylic Acid

    22. 7beta-amino-3-hydroxymethyl-3-cephem-4-carboxylic Acid

    23. (6r,7r)-7-amino-3-hydroxymethylceph-3-em-4-carboxylic Acid

    24. 7.beta.-amino-3-(hydroxymethyl)-3-cephem-4-carboxylic Acid

    25. (2s)-n-[(1s,3r)-3-acetamido-1-[[(2s)-2-[[(2r)-6-amino-2-[[(2s)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]-[(2s)-2-[[(2r)-2-amino-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]carbamoyl]-1-methyl-4-(2-naphthy;7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    26. (6r,7r)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

    27. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6r,7r)-

    28. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6r-trans)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 230.24 g/mol
    Molecular Formula C8H10N2O4S
    XLogP3-4.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass230.03612798 g/mol
    Monoisotopic Mass230.03612798 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity368
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API Reference Price

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    02-Sep-2021
    02-Sep-2021
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