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

Systemtic Name: 1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-isopentylsulfanyl-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(3-methylbutylthio)-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(isoamylthio)-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCCC(C)C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCCC(C)C)N(C(=O)N(C3=O)C)C

InChI

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