8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione Traditional Name: 8-(1,4-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)N4CCCNCC4)CC5=CC=CC=C5I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCOC3=CC=CC=C3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5I

InChI

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