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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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11-Jan-2021
11-Jan-2021
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