1,3-dimethyl-8-[2-(4-methylphenyl)sulfanylethylamino]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[2-(4-methylphenyl)sulfanylethylamino]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[2-(p-tolylsulfanyl)ethylamino]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[2-[(4-methylphenyl)thio]ethylamino]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[2-(4-methylphenyl)sulfanylethylamino]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[2-(p-tolylthio)ethylamino]xanthine Formula: C23H25N5O2S MolecularWeight: 435.5419

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H25N5O2S/c1-16-9-11-18(12-10-16)31-14-13-24-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)15-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,24,25)