3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-(phenacylthio)-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-8-(phenacylthio)-7-(3-phenylpropyl)-9H-purin-7-ium-2,6-quinone Formula: C23H23N4O3S+ MolecularWeight: 435.51872

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H22N4O3S/c1-26-20-19(21(29)25-22(26)30)27(14-8-11-16-9-4-2-5-10-16)23(24-20)31-15-18(28)17-12-6-3-7-13-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,25,29,30)/p+1