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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H18ClFN4O2S MolecularWeight: 444.909623

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClFN4O2S/c1-12-5-3-6-13(9-12)10-27-17-18(26(2)20(29)25-19(17)28)24-21(27)30-11-14-15(22)7-4-8-16(14)23/h3-9H,10-11H2,1-2H3,(H,25,28,29)