8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[(2-chlorophenyl)methylthio]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(2-chlorobenzyl)thio]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C22H21ClN4O2S MolecularWeight: 440.94574

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H21ClN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-7-10-15-8-3-2-4-9-15)22(24-19)30-14-16-11-5-6-12-17(16)23/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,25,28,29)