1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purin-3-ium-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purin-3-ium-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purin-3-ium-2,6-dione CAS Name: 1,3-dimethyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purin-3-ium-2,6-dione IUPAC Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurin-3-ium-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-1,3-dimethyl-purin-3-ium-2,6-quinone Formula: C15H12N5O5S+ MolecularWeight: 374.35128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C15H12N5O5S/c1-18-12-11(13(22)19(2)15(18)23)16-14(17-12)26-7-10(21)8-3-5-9(6-4-8)20(24)25/h3-6H,7H2,1-2H3/q+1