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

Systemtic Name: 8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-oxidanylpropyl)purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-1-(2-hydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-diazepanyl)-1-(2-hydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-1-(2-hydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(diazepan-1-yl)-1-(2-hydroxypropyl)-7-(2-iodobenzyl)-3-methyl-xanthine Formula: C21H27IN6O3 MolecularWeight: 538.38195

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C21H27IN6O3/c1-14(29)12-27-19(30)17-18(25(2)21(27)31)24-20(28-11-7-3-6-10-23-28)26(17)13-15-8-4-5-9-16(15)22/h4-5,8-9,14,23,29H,3,6-7,10-13H2,1-2H3