3-butyl-8-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[1-(3,5-dimethylphenyl)-2-imidazolyl]thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[1-(3,5-dimethylphenyl)imidazol-2-yl]thio]methyl]-7-methyl-xanthine Formula: C22H26N6O2S MolecularWeight: 438.54584

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CN3C4=CC(=CC(=C4)C)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CN3C4=CC(=CC(=C4)C)C)C

InChI

InChI=1S/C22H26N6O2S/c1-5-6-8-28-19-18(20(29)25-21(28)30)26(4)17(24-19)13-31-22-23-7-9-27(22)16-11-14(2)10-15(3)12-16/h7,9-12H,5-6,8,13H2,1-4H3,(H,25,29,30)