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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

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