8-oxidanylidene-3-[[3,4,6-tris(azanyl)-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 8-oxidanylidene-3-[[3,4,6-tris(azanyl)-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 8-oxo-3-[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 8-oxo-3-[[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 8-oxo-3-[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 8-keto-3-[[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H17N6O3S2+ MolecularWeight: 357.43178

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Descriptors Computed from Structure

Canonical SMILES:

C1C2N(C1=O)C(=C(CS2)CSN3C=[N+](C(C=C3N)N)N)C(=O)O

Isomeric SMILES

C1C2N(C1=O)C(=C(CS2)CSN3C=[N+](C(C=C3N)N)N)C(=O)O

InChI

InChI=1S/C12H16N6O3S2/c13-7-1-8(14)17(5-16(7)15)23-4-6-3-22-10-2-9(19)18(10)11(6)12(20)21/h1,5,7,10H,2-4,13-15H2/p+1