3-butyl-7-ethyl-8-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[1-(m-tolyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[1-(3-methylphenyl)-2-imidazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[1-(m-tolyl)imidazol-2-yl]thio]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)CC

Isomeric SMILES

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

InChI

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