8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-quinone Formula: C22H21N6O2S+ MolecularWeight: 433.50614

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C22H20N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H-,23,24,26,29,30)/p+1