1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7H-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7H-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-7H-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-7H-purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7H-purine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-1,3-dimethyl-7H-purine-2,6-quinone Formula: C15H13N5O5S MolecularWeight: 375.35922

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C15H13N5O5S/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,(H,16,17)