8-(azepan-1-yl)-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=CC=C4)O

InChI

InChI=1S/C21H27N5O4/c1-24-18-17(19(28)23-21(24)29)26(20(22-18)25-11-7-2-3-8-12-25)13-15(27)14-30-16-9-5-4-6-10-16/h4-6,9-10,15,27H,2-3,7-8,11-14H2,1H3,(H,23,28,29)