potassium; 2-azanylethanoate; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: potassium; 2-azanylethanoate; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: potassium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: potassium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: potassium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: potassium; 2-aminoacetate; theophylline Formula: C9H12KN5O4 MolecularWeight: 293.32098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C2H5NO2.K/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1