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

Systemtic Name: 8-heptylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-heptylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(heptylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-heptylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(heptylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

InChI

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