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

Systemtic Name: 8-(1,2-diazepan-1-yl)-7-[(2-iodanylphenyl)methyl]-3-methyl-1-propyl-purine-2,6-dione Openeye Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propyl-purine-2,6-dione CAS Name: 8-(1-diazepanyl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione IUPAC Name: 8-(diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione Traditional Name: 8-(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)N4CCCCCN4)N(C1=O)C

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCCCCN4)N(C1=O)C

InChI

InChI=1S/C21H27IN6O2/c1-3-12-26-19(29)17-18(25(2)21(26)30)24-20(28-13-8-4-7-11-23-28)27(17)14-15-9-5-6-10-16(15)22/h5-6,9-10,23H,3-4,7-8,11-14H2,1-2H3