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

Systemtic Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Openeye Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione CAS Name: 8-(1,3-benzothiazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Traditional Name: 8-(1,3-benzothiazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-quinone Formula: C22H20N5O2S2+ MolecularWeight: 450.5565

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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=C5S4

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCCC3=CC=CC=C3)SC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H19N5O2S2/c1-26-18-17(19(28)25-20(26)29)27(13-7-10-14-8-3-2-4-9-14)21(24-18)31-22-23-15-11-5-6-12-16(15)30-22/h2-6,8-9,11-12,17H,7,10,13H2,1H3/p+1