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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C21H24N6O3S/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-6-2-3-7-11-26)12-13-31-21-22-14-8-4-5-9-15(14)30-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,24,28,29)