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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4-iodanylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-xanthine Formula: C21H26IN5O4 MolecularWeight: 539.36671

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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)I)O

Isomeric SMILES

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

InChI

InChI=1S/C21H26IN5O4/c1-25-18-17(19(29)24-21(25)30)27(20(23-18)26-10-4-2-3-5-11-26)12-15(28)13-31-16-8-6-14(22)7-9-16/h6-9,15,28H,2-5,10-13H2,1H3,(H,24,29,30)