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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C20H26N4O2S/c1-5-6-7-12-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)13-15-10-8-14(2)9-11-15/h8-11H,5-7,12-13H2,1-4H3