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

Systemtic Name: 7-butyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-butyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-butyl-3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-butyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-butyl-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:

CCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C18H19N5O5S/c1-3-4-9-22-14-15(21(2)17(26)20-16(14)25)19-18(22)29-10-13(24)11-5-7-12(8-6-11)23(27)28/h5-8H,3-4,9-10H2,1-2H3,(H,20,25,26)