7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-9H-purin-7-ium-2,6-dione

Systemtic Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-9H-purin-7-ium-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-9H-purin-7-ium-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(methylthio)-9H-purin-7-ium-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-9H-purin-7-ium-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-3-methyl-8-(methylthio)-9H-purin-7-ium-2,6-quinone Formula: C14H14ClN4O2S+ MolecularWeight: 337.80456

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SC)CC3=CC=C(C=C3)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SC)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H13ClN4O2S/c1-18-11-10(12(20)17-13(18)21)19(14(16-11)22-2)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,17,20,21)/p+1