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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-xanthine Formula: C22H26N6O3S MolecularWeight: 454.54524

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C22H26N6O3S/c1-26-18-17(19(29)25-21(26)30)28(20(24-18)27-11-6-2-3-7-12-27)13-8-14-32-22-23-15-9-4-5-10-16(15)31-22/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,25,29,30)