3-butyl-7-methyl-8-[[5-methyl-4-(phenylmethyl)-1H-imidazol-2-yl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[5-methyl-4-(phenylmethyl)-1H-imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 8-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[5-methyl-4-(phenylmethyl)-1H-imidazol-2-yl]thio]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[(4-benzyl-5-methyl-1H-imidazol-2-yl)thio]methyl]-3-butyl-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(=C(N3)C)CC4=CC=CC=C4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=C(N3)C)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H26N6O2S/c1-4-5-11-28-19-18(20(29)26-22(28)30)27(3)17(25-19)13-31-21-23-14(2)16(24-21)12-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,23,24)(H,26,29,30)