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

Systemtic Name: 7-hexyl-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-hexyl-1,3-dimethyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 7-hexyl-1,3-dimethyl-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 7-hexyl-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-hexyl-1,3-dimethyl-8-[(4-methylbenzyl)thio]xanthine Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H28N4O2S/c1-5-6-7-8-13-25-17-18(23(3)21(27)24(4)19(17)26)22-20(25)28-14-16-11-9-15(2)10-12-16/h9-12H,5-8,13-14H2,1-4H3