1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(m-tolylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(3-methylphenyl)methylthio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-[(3-methylbenzyl)thio]-7-(3-phenylpropyl)xanthine Formula: C24H26N4O2S MolecularWeight: 434.55384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C24H26N4O2S/c1-17-9-7-12-19(15-17)16-31-23-25-21-20(22(29)27(3)24(30)26(21)2)28(23)14-8-13-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3