7-azanyl-8-oxidanylidene-3-(pyrimidin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-azanyl-8-oxidanylidene-3-(pyrimidin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-amino-8-oxo-3-(pyrimidin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-amino-8-oxo-3-[(4-pyrimidinylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-amino-8-oxo-3-(pyrimidin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-amino-8-keto-3-[(4-pyrimidylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H12N4O3S2 MolecularWeight: 324.37868

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NC=NC=C3

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NC=NC=C3

InChI

InChI=1S/C12H12N4O3S2/c13-8-10(17)16-9(12(18)19)6(4-21-11(8)16)3-20-7-1-2-14-5-15-7/h1-2,5,8,11H,3-4,13H2,(H,18,19)