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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C22H26N6O3S/c1-25-18-17(19(29)26(2)22(25)30)28(20(24-18)27-11-7-3-4-8-12-27)13-14-32-21-23-15-9-5-6-10-16(15)31-21/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3