1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-9-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxymethyl]xanthine Formula: C17H17N5O7 MolecularWeight: 403.34618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)OCN3C=NC4=C3N(C(=O)N(C4=O)C)C

Isomeric SMILES

CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)OCN3C=NC4=C3N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C17H17N5O7/c1-9(10-4-12-13(29-8-28-12)5-11(10)22(25)26)27-7-21-6-18-14-15(21)19(2)17(24)20(3)16(14)23/h4-6,9H,7-8H2,1-3H3