8-(azepan-1-ium-1-ylidene)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-5H-purine-2,6-dione

Systemtic Name: 8-(azepan-1-ium-1-ylidene)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-5H-purine-2,6-dione Openeye Name: 8-(azepan-1-ium-1-ylidene)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-5H-purine-2,6-dione CAS Name: 8-(1-azepan-1-iumylidene)-7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-5H-purine-2,6-dione IUPAC Name: 8-(azepan-1-ium-1-ylidene)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-5H-purine-2,6-dione Traditional Name: 8-(azepan-1-ium-1-ylidene)-7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-5H-purine-2,6-quinone Formula: C22H27N6O2S2+ MolecularWeight: 471.61878

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCCCCC3)N(C2C(=O)NC1=O)CCCSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C2=NC(=[N+]3CCCCCC3)N(C2C(=O)NC1=O)CCCSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H26N6O2S2/c1-26-18-17(19(29)25-21(26)30)28(20(24-18)27-11-6-2-3-7-12-27)13-8-14-31-22-23-15-9-4-5-10-16(15)32-22/h4-5,9-10,17H,2-3,6-8,11-14H2,1H3/p+1