8-hexylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-hexylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-hexylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(hexylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-hexylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(hexylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

InChI

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