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

Systemtic Name: 7-[(2-iodanylphenyl)methyl]-3-methyl-1-(2-methyl-3-oxidanyl-propyl)-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 1-(3-hydroxy-2-methyl-propyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 1-(3-hydroxy-2-methylpropyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 1-(3-hydroxy-2-methylpropyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 1-(3-hydroxy-2-methyl-propyl)-7-(2-iodobenzyl)-3-methyl-8-piperazino-xanthine Formula: C21H27IN6O3 MolecularWeight: 538.38195

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCNCC4)N(C1=O)C)CO

Isomeric SMILES

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3I)N4CCNCC4)N(C1=O)C)CO

InChI

InChI=1S/C21H27IN6O3/c1-14(13-29)11-28-19(30)17-18(25(2)21(28)31)24-20(26-9-7-23-8-10-26)27(17)12-15-5-3-4-6-16(15)22/h3-6,14,23,29H,7-13H2,1-2H3