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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C21H27ClN5O2S+ MolecularWeight: 448.98938

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H26ClN5O2S/c1-24-18-17(19(28)25(2)21(24)29)27(14-15-6-8-16(22)9-7-15)20(23-18)30-13-12-26-10-4-3-5-11-26/h6-9H,3-5,10-14H2,1-2H3/p+1