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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)C)CO

Isomeric SMILES

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)C)CO

InChI

InChI=1S/C22H29IN6O3/c1-15(14-30)12-29-20(31)18-19(26(2)22(29)32)25-21(27-10-5-8-24-9-11-27)28(18)13-16-6-3-4-7-17(16)23/h3-4,6-7,15,24,30H,5,8-14H2,1-2H3