3-[(6-azanylpyrimidin-4-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-[(6-azanylpyrimidin-4-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-[(6-aminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[(6-amino-4-pyrimidinyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-[(6-aminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-[[(6-aminopyrimidin-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C12H11N4O3S2- MolecularWeight: 323.37074

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Descriptors Computed from Structure

Canonical SMILES:

C1C2N(C1=O)C(=C(CS2)CSC3=NC=NC(=C3)N)C(=O)[O-]

Isomeric SMILES

C1C2N(C1=O)C(=C(CS2)CSC3=NC=NC(=C3)N)C(=O)[O-]

InChI

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