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

Systemtic Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-phenylmethoxyethyl)purine-2,6-dione Openeye Name: 1-(2-benzyloxyethyl)-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenylmethoxyethyl)purine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenylmethoxyethyl)purine-2,6-dione Traditional Name: 1-(2-benzoxyethyl)-8-(1,4-diazepan-1-yl)-7-(2-iodobenzyl)-3-methyl-xanthine Formula: C27H31IN6O3 MolecularWeight: 614.47791

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCOCC3=CC=CC=C3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCOCC3=CC=CC=C3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5I

InChI

InChI=1S/C27H31IN6O3/c1-31-24-23(25(35)33(27(31)36)16-17-37-19-20-8-3-2-4-9-20)34(18-21-10-5-6-11-22(21)28)26(30-24)32-14-7-12-29-13-15-32/h2-6,8-11,29H,7,12-19H2,1H3