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

Systemtic Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-isopentyl-1,3-dimethyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-isoamyl-1,3-dimethyl-8-[(4-methylbenzyl)thio]xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H26N4O2S/c1-13(2)10-11-24-16-17(22(4)20(26)23(5)18(16)25)21-19(24)27-12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3