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

Systemtic Name: 1-[2,3-bis(oxidanyl)propyl]-7-[(2-iodanylphenyl)methyl]-3-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 1-(2,3-dihydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 1-(2,3-dihydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 1-(2,3-dihydroxypropyl)-7-[(2-iodophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 1-glyceryl-7-(2-iodobenzyl)-3-methyl-8-piperazino-xanthine Formula: C20H25IN6O4 MolecularWeight: 540.35477

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(CO)O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4I

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(CO)O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4I

InChI

InChI=1S/C20H25IN6O4/c1-24-17-16(18(30)27(20(24)31)11-14(29)12-28)26(10-13-4-2-3-5-15(13)21)19(23-17)25-8-6-22-7-9-25/h2-5,14,22,28-29H,6-12H2,1H3