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

Systemtic Name: 8-(1,2-diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodanylphenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-diazepanyl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-1-(2-ethoxyethyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(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)N4CCCCCN4)N(C1=O)C

Isomeric SMILES

CCOCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCCCN4)N(C1=O)C

InChI

InChI=1S/C22H29IN6O3/c1-3-32-14-13-27-20(30)18-19(26(2)22(27)31)25-21(29-12-8-4-7-11-24-29)28(18)15-16-9-5-6-10-17(16)23/h5-6,9-10,24H,3-4,7-8,11-15H2,1-2H3