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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)-9H-purin-7-ium-2,6-dione Openeye Name: 8-isobutylsulfanyl-3-methyl-7-(p-tolylmethyl)-9H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylthio)-9H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)-9H-purin-7-ium-2,6-dione Traditional Name: 8-(isobutylthio)-3-methyl-7-(4-methylbenzyl)-9H-purin-7-ium-2,6-quinone Formula: C18H23N4O2S+ MolecularWeight: 359.46582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)SCC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)SCC(C)C

InChI

InChI=1S/C18H22N4O2S/c1-11(2)10-25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)9-13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,20,23,24)/p+1