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

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; theophylline Formula: C15H18N8O4 MolecularWeight: 374.35462

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C8H10N4O2.C7H8N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4H,1-3H3;3H,1-2H3,(H,8,9)