7-butyl-8-[(2-nitropyridin-3-yl)oxymethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(2-nitropyridin-3-yl)oxymethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(2-nitro-3-pyridyl)oxymethyl]purine-2,6-dione CAS Name: 7-butyl-8-[(2-nitro-3-pyridinyl)oxymethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(2-nitropyridin-3-yl)oxymethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(2-nitro-3-pyridyl)oxymethyl]xanthine Formula: C22H22N6O5 MolecularWeight: 450.44728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)COC4=C(N=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)COC4=C(N=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O5/c1-2-3-12-26-17(14-33-16-10-7-11-23-19(16)28(31)32)24-20-18(26)21(29)25-22(30)27(20)13-15-8-5-4-6-9-15/h4-11H,2-3,12-14H2,1H3,(H,25,29,30)