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

Systemtic Name: 7-butyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-methyl-2-imidazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-methylimidazol-2-yl)thio]methyl]xanthine Formula: C21H24N6O2S MolecularWeight: 424.51926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CN4C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CN4C

InChI

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