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

Systemtic Name: 8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-diazepanyl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(diazepan-1-yl)-7-(2-iodobenzyl)-3-methyl-xanthine Formula: C18H21IN6O2 MolecularWeight: 480.30281

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCN3)CC4=CC=CC=C4I

InChI

InChI=1S/C18H21IN6O2/c1-23-15-14(16(26)22-18(23)27)24(11-12-7-3-4-8-13(12)19)17(21-15)25-10-6-2-5-9-20-25/h3-4,7-8,20H,2,5-6,9-11H2,1H3,(H,22,26,27)