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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-(1,3-benzothiazol-2-ylthio)-2-methylpropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-(1,3-benzothiazol-2-ylthio)-2-methyl-propyl]-3-methyl-xanthine Formula: C23H28N6O2S2 MolecularWeight: 484.63742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C23H28N6O2S2/c1-15(14-32-23-24-16-9-5-6-10-17(16)33-23)13-29-18-19(27(2)22(31)26-20(18)30)25-21(29)28-11-7-3-4-8-12-28/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,26,30,31)