3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-(phenylmethyl)-9H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-(phenylmethyl)-9H-purin-7-ium-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(2-methylallylsulfanyl)-9H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-(2-methylprop-2-enylthio)-7-(phenylmethyl)-9H-purin-7-ium-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(2-methylprop-2-enylsulfanyl)-9H-purin-7-ium-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(2-methylallylthio)-9H-purin-7-ium-2,6-quinone Formula: C17H19N4O2S+ MolecularWeight: 343.42336

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CSC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC3=CC=CC=C3

Isomeric SMILES

CC(=C)CSC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O2S/c1-11(2)10-24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,19,22,23)/p+1