3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-phenethyl-5H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-phenethyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-phenethyl-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-phenethyl-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-phenethyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-phenethyl-5H-purin-7-ium-2,6-quinone Formula: C17H18N7O2S+ MolecularWeight: 384.43552

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCC4=CC=CC=C4

Isomeric SMILES

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCC4=CC=CC=C4

InChI

InChI=1S/C17H17N7O2S/c1-22-10-18-21-17(22)27-16-19-13-12(14(25)20-15(26)23(13)2)24(16)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1