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

Systemtic Name: 3-butyl-7-methyl-8-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[1-(m-tolyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[1-(3-methylphenyl)-2-imidazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[1-(m-tolyl)imidazol-2-yl]thio]methyl]xanthine Formula: C21H24N6O2S MolecularWeight: 424.51926

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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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N6O2S/c1-4-5-10-27-18-17(19(28)24-20(27)29)25(3)16(23-18)13-30-21-22-9-11-26(21)15-8-6-7-14(2)12-15/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,28,29)