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Also known as: 79349-82-9, 7-avca, 7-amino-3-vinyl-3-cephem-4-carboxylic acid, (6r,7r)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Schembl5284761, Dtxsid80428501
Molecular Formula
C9H10N2O3S
Molecular Weight
226.25  g/mol
InChI Key
GQLGFBRMCCVQLU-SVGQVSJJSA-N

CAS 79349-82-9
1 2D Structure

CAS 79349-82-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6R,7R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
2.1.2 InChI
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1
2.1.3 InChI Key
GQLGFBRMCCVQLU-SVGQVSJJSA-N
2.1.4 Canonical SMILES
C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
2.1.5 Isomeric SMILES
C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 79349-82-9

2. 7-avca

3. 7-amino-3-vinyl-3-cephem-4-carboxylic Acid

4. (6r,7r)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

5. Schembl5284761

6. Dtxsid80428501

7. Amy28675

8. Zinc4554513

9. Mfcd07782149

10. Akos015892740

11. Ac-5550

12. (6r-trans)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

13. As-14226

14. Cs-0144678

15. 7beta-amino-3-vinyl-3-cephem-4-carboxylic Acid

16. 349a829

17. 7beta-amino-3-vinylcepham-3-ene-4-carboxylic Acid

18. (6r,7r)-7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 226.25 g/mol
Molecular Formula C9H10N2O3S
XLogP3-2.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass226.04121336 g/mol
Monoisotopic Mass226.04121336 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count15
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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