7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C21H26N7O2S2+ MolecularWeight: 472.60684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5S4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5S4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H25N7O2S2/c1-24-8-10-27(11-9-24)19-23-17-16(18(29)26(3)21(30)25(17)2)28(19)12-13-31-20-22-14-6-4-5-7-15(14)32-20/h4-7H,8-13H2,1-3H3/p+1