Deacetyl-7-Aminocephalosporanic Acid

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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

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 Formula	C₈H₁₀N₂O₄S
Molecular Weight	230.24 g/mol
XLogP3	-4.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	230.03612798 g/mol
Monoisotopic Mass	230.03612798 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	368
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