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

Systemtic Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[(2-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(2-chlorobenzyl)thio]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H19ClN4O2S MolecularWeight: 426.91916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=CC=C4Cl)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=CC=C4Cl)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H19ClN4O2S/c1-13-6-5-7-14(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,24,27,28)