8-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-[(4-chlorophenyl)methylthio]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(4-chlorobenzyl)thio]-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C22H21ClN4O2S MolecularWeight: 440.94574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2SCC4=CC=C(C=C4)Cl)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2SCC4=CC=C(C=C4)Cl)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H21ClN4O2S/c1-14-6-4-5-7-16(14)12-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)30-13-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3