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

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-methylbenzyl)-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C22H30N5O2S+ MolecularWeight: 428.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC[NH+]4CCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC[NH+]4CCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H29N5O2S/c1-16-7-9-17(10-8-16)15-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)30-14-13-26-11-5-4-6-12-26/h7-10H,4-6,11-15H2,1-3H3/p+1