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

Systemtic Name: 3-methyl-7-[3-(4-nitrophenoxy)-2-oxidanyl-propyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperidino-xanthine Formula: C20H24N6O6 MolecularWeight: 444.44116

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)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C20H24N6O6/c1-23-17-16(18(28)22-20(23)29)25(19(21-17)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,22,28,29)