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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=C(C=C4)F)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=C(C=C4)F)N(C(=O)N(C3=O)C)C

InChI

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