8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione

Systemtic Name: 8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-(1-diazepanyl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-(diazepan-1-yl)-7-(2-iodobenzyl)-1-(2-methoxyethyl)-3-methyl-xanthine Formula: C21H27IN6O3 MolecularWeight: 538.38195

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCOC)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCOC)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

InChI

InChI=1S/C21H27IN6O3/c1-25-18-17(19(29)26(21(25)30)12-13-31-2)27(14-15-8-4-5-9-16(15)22)20(24-18)28-11-7-3-6-10-23-28/h4-5,8-9,23H,3,6-7,10-14H2,1-2H3