8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-(2-methoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-(1,4-diazepan-1-yl)-7-(2-iodobenzyl)-1-(2-methoxyethyl)-3-methyl-xanthine Formula: C21H27IN6O3 MolecularWeight: 538.38195

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCOC)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCOC)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4I

InChI

InChI=1S/C21H27IN6O3/c1-25-18-17(19(29)27(21(25)30)12-13-31-2)28(14-15-6-3-4-7-16(15)22)20(24-18)26-10-5-8-23-9-11-26/h3-4,6-7,23H,5,8-14H2,1-2H3