7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-8-(4-phenyl-1-piperazin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C26H28N7O2S2+ MolecularWeight: 534.67622

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC6=CC=CC=C6S5

Isomeric SMILES

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C26H27N7O2S2/c1-30-22-21(23(34)29-25(30)35)33(12-7-17-36-26-27-19-10-5-6-11-20(19)37-26)24(28-22)32-15-13-31(14-16-32)18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3/p+1