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

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-(4-phenyl-1-piperazin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C25H26N7O2S2+ MolecularWeight: 520.64964

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCSC5=NC6=CC=CC=C6S5

Isomeric SMILES

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCSC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C25H25N7O2S2/c1-29-21-20(22(33)28-24(29)34)32(15-16-35-25-26-18-9-5-6-10-19(18)36-25)23(27-21)31-13-11-30(12-14-31)17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/p+1