8-(azepan-1-yl)-3-methyl-7-[3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-xanthine Formula: C21H26N6O6 MolecularWeight: 458.46774

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C21H26N6O6/c1-24-18-17(19(29)23-21(24)30)26(20(22-18)25-10-4-2-3-5-11-25)12-15(28)13-33-16-8-6-14(7-9-16)27(31)32/h6-9,15,28H,2-5,10-13H2,1H3,(H,23,29,30)