3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-phenethyl-purine-2,6-dione Openeye Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-7-phenethyl-xanthine Formula: C22H19N5O5S MolecularWeight: 465.48176

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4

InChI

InChI=1S/C22H19N5O5S/c1-25-19-18(20(29)24-21(25)30)26(12-11-14-5-3-2-4-6-14)22(23-19)33-13-17(28)15-7-9-16(10-8-15)27(31)32/h2-10H,11-13H2,1H3,(H,24,29,30)