3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(3-nitrophenoxy)methyl]xanthine Formula: C18H21N5O5 MolecularWeight: 387.38984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O5/c1-3-5-9-22-16-15(17(24)20-18(22)25)21(4-2)14(19-16)11-28-13-8-6-7-12(10-13)23(26)27/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,24,25)