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

Systemtic Name: 3-methyl-7-(2-methylpropyl)-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-isobutyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-(2-methylpropyl)-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 3-methyl-7-(2-methylpropyl)-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-isobutyl-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C18H19N5O5S MolecularWeight: 417.43896

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C18H19N5O5S/c1-10(2)8-22-14-15(21(3)17(26)20-16(14)25)19-18(22)29-9-13(24)11-4-6-12(7-5-11)23(27)28/h4-7,10H,8-9H2,1-3H3,(H,20,25,26)