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

Systemtic Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-(1,4-diazepan-1-yl)-7-(2-iodobenzyl)-1-propyl-xanthine Formula: C27H31IN6O2 MolecularWeight: 598.47851

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)CC5=CC=CC=C5

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCNCC4)N(C1=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H31IN6O2/c1-2-15-32-25(35)23-24(34(27(32)36)18-20-9-4-3-5-10-20)30-26(31-16-8-13-29-14-17-31)33(23)19-21-11-6-7-12-22(21)28/h3-7,9-12,29H,2,8,13-19H2,1H3