Cephacetrile sodium

CAS Registry Number®

23239-41-0
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CAS Name

Cephacetrile sodium

Molecular Formula

C13H13N3O6S.Na

Cite this Page

Cephacetrile sodium.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=23239-41-0 (retrieved 2024-05-14) (CAS RN: 23239-41-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/t9-,12-;/m1./s1

InChIKey

InChIKey=GQINMISDKSKQGU-WYUVZMMLSA-N

SMILES

C(O)(=O)C=1N2[C@@]([C@H](NC(CC#N)=O)C2=O)(SCC1COC(C)=O)[H].[Na]

Canonical SMILES

[Na].N#CCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)C)CSC21

Other Names for this Substance

  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(2-cyanoacetyl)amino]-8-oxo-, sodium salt (1:1), (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-cyanoacetamido)-3-(hydroxymethyl)-8-oxo-, acetate (ester), monosodium salt
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-, monosodium salt, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-, monosodium salt, (6R,7R)-
  • Sodium 3-(acetoxymethyl)-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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Deleted or Replaced CAS Registry Numbers

37244-62-5, 39755-59-4, 40817-05-8

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