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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCCSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCCSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H24N6O2S2/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-5-2-6-11-26)12-7-13-30-21-22-14-8-3-4-9-15(14)31-21/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,24,28,29)