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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(1-propylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-propylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(1-propyl-2-imidazolyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-propylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-propylimidazol-2-yl)thio]methyl]xanthine Formula: C23H28N6O2S MolecularWeight: 452.57242

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CN4CCC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CN4CCC

InChI

InChI=1S/C23H28N6O2S/c1-3-5-13-28-18(16-32-23-24-11-14-27(23)12-4-2)25-20-19(28)21(30)26-22(31)29(20)15-17-9-7-6-8-10-17/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,26,30,31)