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

Systemtic Name: 3-butyl-7-ethyl-8-[(1-methyl-5-phenyl-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(1-methyl-5-phenyl-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(1-methyl-5-phenyl-2-imidazolyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(1-methyl-5-phenyl-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=C(N3C)C4=CC=CC=C4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=C(N3C)C4=CC=CC=C4)CC

InChI

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