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

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

Isomeric SMILES

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCCCN4)N(C1=O)C)CO

InChI

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