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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

InChI

InChI=1S/C21H27IN6O3/c1-25-18-17(19(30)26(21(25)31)11-7-13-29)27(14-15-8-3-4-9-16(15)22)20(24-18)28-12-6-2-5-10-23-28/h3-4,8-9,23,29H,2,5-7,10-14H2,1H3