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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

Cefathiamidine

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 Formula	C₁₉H₂₈N₄O₆S₂
Molecular Weight	472.6 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	472.14502697 g/mol
Monoisotopic Mass	472.14502697 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1