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

Systemtic Name: 3-butyl-7-ethyl-8-[[5-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(5-nitro-1,3-dioxo-isoindolin-2-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(5-nitro-1,3-dioxo-2-isoindolyl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-8-[(1,3-diketo-5-nitro-isoindolin-2-yl)methyl]-7-ethyl-xanthine Formula: C20H20N6O6 MolecularWeight: 440.4094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])CC

InChI

InChI=1S/C20H20N6O6/c1-3-5-8-24-16-15(17(27)22-20(24)30)23(4-2)14(21-16)10-25-18(28)12-7-6-11(26(31)32)9-13(12)19(25)29/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,27,30)