3-[(4-azanylpyrimidin-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(4-azanylpyrimidin-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(4-aminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(4-amino-2-pyrimidinyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(4-aminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(4-aminopyrimidin-2-yl)thio]methyl]-8-keto-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:

C1C2N(C1=O)C(=C(CS2)CSC3=NC=CC(=N3)N)C(=O)O

Isomeric SMILES

C1C2N(C1=O)C(=C(CS2)CSC3=NC=CC(=N3)N)C(=O)O

InChI

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