1,3-dimethyl-8-nitro-7H-purine-2,6-dione dihydrate

Systemtic Name: 1,3-dimethyl-8-nitro-7H-purine-2,6-dione dihydrate Openeye Name: 1,3-dimethyl-8-nitro-7H-purine-2,6-dione dihydrate CAS Name: 1,3-dimethyl-8-nitro-7H-purine-2,6-dione dihydrate IUPAC Name: 1,3-dimethyl-8-nitro-7H-purine-2,6-dione dihydrate Traditional Name: 1,3-dimethyl-8-nitro-7H-purine-2,6-quinone dihydrate Formula: C7H11N5O6 MolecularWeight: 261.19214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+](=O)[O-].O.O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+](=O)[O-].O.O

InChI

InChI=1S/C7H7N5O4.2H2O/c1-10-4-3(5(13)11(2)7(10)14)8-6(9-4)12(15)16;;/h1-2H3,(H,8,9);2*1H2