3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C21H28N5O2S+ MolecularWeight: 414.54432

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H27N5O2S/c1-15-7-6-8-16(13-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-12-11-25-9-4-3-5-10-25/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,23,27,28)/p+1