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

Systemtic Name: 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[(4-fluorophenyl)methylthio]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(4-fluorobenzyl)thio]-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C22H21FN4O2S MolecularWeight: 424.491143

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC4=CC=C(C=C4)F)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC4=CC=C(C=C4)F)N(C2=O)C

InChI

InChI=1S/C22H21FN4O2S/c1-14-4-6-15(7-5-14)12-27-20(28)18-19(26(3)22(27)29)24-21(25(18)2)30-13-16-8-10-17(23)11-9-16/h4-11H,12-13H2,1-3H3