7-[3-(4-iodanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 7-[3-(4-iodanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidino-xanthine Formula: C20H24IN5O4 MolecularWeight: 525.34013

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)I)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)I)O

InChI

InChI=1S/C20H24IN5O4/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-3-2-4-10-25)11-14(27)12-30-15-7-5-13(21)6-8-15/h5-8,14,27H,2-4,9-12H2,1H3,(H,23,28,29)