2-[carbamimidoyl(methyl)amino]ethanoic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 2-[carbamimidoyl(methyl)amino]ethanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2-[carbamimidoyl(methyl)amino]acetic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2-[carbamimidoyl(methyl)amino]acetic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 2-[amidino(methyl)amino]acetic acid; theophylline Formula: C11H17N7O4 MolecularWeight: 311.29718

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN(CC(=O)O)C(=N)N

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN(CC(=O)O)C(=N)N

InChI

InChI=1S/C7H8N4O2.C4H9N3O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-7(4(5)6)2-3(8)9/h3H,1-2H3,(H,8,9);2H2,1H3,(H3,5,6)(H,8,9)