1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 1,3,7-trimethylpurine-2,6-dione Openeye Name: 1,3,7-trimethylpurine-2,6-dione CAS Name: 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine Formula: C16H20N8O4 MolecularWeight: 388.3812

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/2C8H10N4O2/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*4H,1-3H3