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

Systemtic Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodanylphenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-7-(2-iodobenzyl)-3-methyl-xanthine Formula: C22H29IN6O3 MolecularWeight: 552.40853

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CCOCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C22H29IN6O3/c1-3-32-14-13-28-20(30)18-19(26(2)22(28)31)25-21(27-11-6-9-24-10-12-27)29(18)15-16-7-4-5-8-17(16)23/h4-5,7-8,24H,3,6,9-15H2,1-2H3