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

Systemtic Name: 3-butyl-7-ethyl-8-[(2-nitropyridin-3-yl)oxymethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(2-nitro-3-pyridyl)oxymethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(2-nitro-3-pyridinyl)oxymethyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(2-nitropyridin-3-yl)oxymethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-nitro-3-pyridyl)oxymethyl]xanthine Formula: C17H20N6O5 MolecularWeight: 388.3779

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC3=C(N=CC=C3)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC3=C(N=CC=C3)[N+](=O)[O-])CC

InChI

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