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

Systemtic Name: 8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione CAS Name: 8-(1-diazepanyl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione Traditional Name: 8-(diazepan-1-yl)-7-(2-iodobenzyl)-3-methyl-1-(2-phenoxyethyl)xanthine Formula: C26H29IN6O3 MolecularWeight: 600.45133

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCOC3=CC=CC=C3)N(C(=N2)N4CCCCCN4)CC5=CC=CC=C5I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCOC3=CC=CC=C3)N(C(=N2)N4CCCCCN4)CC5=CC=CC=C5I

InChI

InChI=1S/C26H29IN6O3/c1-30-23-22(24(34)31(26(30)35)16-17-36-20-11-4-2-5-12-20)32(18-19-10-6-7-13-21(19)27)25(29-23)33-15-9-3-8-14-28-33/h2,4-7,10-13,28H,3,8-9,14-18H2,1H3