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

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-piperidino-xanthine Formula: C21H24N6O2S2 MolecularWeight: 456.58426

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H24N6O2S2/c1-24-17-16(18(28)25(2)21(24)29)27(19(23-17)26-10-6-3-7-11-26)12-13-30-20-22-14-8-4-5-9-15(14)31-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3