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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

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