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

Systemtic Name: 3-butyl-8-[(1-methyl-5-phenyl-imidazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(1-methyl-5-phenyl-imidazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(1-methyl-5-phenyl-2-imidazolyl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(1-methyl-5-phenyl-imidazol-2-yl)thio]methyl]-7-propyl-xanthine Formula: C23H28N6O2S MolecularWeight: 452.57242

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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)CCC

Isomeric SMILES

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

InChI

InChI=1S/C23H28N6O2S/c1-4-6-13-29-20-19(21(30)26-22(29)31)28(12-5-2)18(25-20)15-32-23-24-14-17(27(23)3)16-10-8-7-9-11-16/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,26,30,31)