3-butyl-7-ethyl-8-[(5-nitro-2-oxidanylidene-pyridin-1-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(5-nitro-2-oxidanylidene-pyridin-1-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(5-nitro-2-oxo-1-pyridyl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(5-nitro-2-oxo-1-pyridinyl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(5-nitro-2-oxopyridin-1-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-keto-5-nitro-1-pyridyl)methyl]xanthine Formula: C17H20N6O5 MolecularWeight: 388.3779

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=CC3=O)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=CC3=O)[N+](=O)[O-])CC

InChI

InChI=1S/C17H20N6O5/c1-3-5-8-22-15-14(16(25)19-17(22)26)21(4-2)12(18-15)10-20-9-11(23(27)28)6-7-13(20)24/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,25,26)