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

Systemtic Name: 3-butyl-7-methyl-8-[[1-(phenylmethyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 8-[(1-benzylimidazol-2-yl)sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[1-(phenylmethyl)-2-imidazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 8-[(1-benzylimidazol-2-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[(1-benzylimidazol-2-yl)thio]methyl]-3-butyl-7-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=CN3CC4=CC=CC=C4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CN3CC4=CC=CC=C4)C

InChI

InChI=1S/C21H24N6O2S/c1-3-4-11-27-18-17(19(28)24-20(27)29)25(2)16(23-18)14-30-21-22-10-12-26(21)13-15-8-6-5-7-9-15/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,28,29)