3-butyl-8-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[1-(4-methoxyphenyl)-2-imidazolyl]thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[1-(4-methoxyphenyl)imidazol-2-yl]thio]methyl]-7-methyl-xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N6O3S/c1-4-5-11-27-18-17(19(28)24-20(27)29)25(2)16(23-18)13-31-21-22-10-12-26(21)14-6-8-15(30-3)9-7-14/h6-10,12H,4-5,11,13H2,1-3H3,(H,24,28,29)