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

Systemtic Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C17H17N5O5S MolecularWeight: 403.41238

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C17H17N5O5S/c1-9(2)21-13-14(20(3)16(25)19-15(13)24)18-17(21)28-8-12(23)10-4-6-11(7-5-10)22(26)27/h4-7,9H,8H2,1-3H3,(H,19,24,25)