3-butyl-8-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-propyl-xanthine Formula: C29H33N7O2S MolecularWeight: 543.68302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC(=C(C=C4)C)C)C5=CC=CC=C5)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC(=C(C=C4)C)C)C5=CC=CC=C5)CCC

InChI

InChI=1S/C29H33N7O2S/c1-5-7-16-35-26-24(27(37)31-28(35)38)34(15-6-2)23(30-26)18-39-29-33-32-25(21-11-9-8-10-12-21)36(29)22-14-13-19(3)20(4)17-22/h8-14,17H,5-7,15-16,18H2,1-4H3,(H,31,37,38)