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

Systemtic Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-propyl-purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione Traditional Name: 8-(1,4-diazepan-1-yl)-7-(2-iodobenzyl)-3-methyl-1-propyl-xanthine Formula: C21H27IN6O2 MolecularWeight: 522.38255

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27IN6O2/c1-3-11-27-19(29)17-18(25(2)21(27)30)24-20(26-12-6-9-23-10-13-26)28(17)14-15-7-4-5-8-16(15)22/h4-5,7-8,23H,3,6,9-14H2,1-2H3