3-butyl-7-ethyl-8-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[3-nitro-4-(p-tolylsulfanyl)phenyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[4-[(4-methylphenyl)thio]-3-nitrophenyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[3-nitro-4-(p-tolylthio)phenyl]xanthine Formula: C24H25N5O4S MolecularWeight: 479.5514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)SC4=CC=C(C=C4)C)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)SC4=CC=C(C=C4)C)[N+](=O)[O-])CC

InChI

InChI=1S/C24H25N5O4S/c1-4-6-13-28-22-20(23(30)26-24(28)31)27(5-2)21(25-22)16-9-12-19(18(14-16)29(32)33)34-17-10-7-15(3)8-11-17/h7-12,14H,4-6,13H2,1-3H3,(H,26,30,31)