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

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-methyl-3,7-dihydropurine-2,6-dione Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-methyl-3,7-dihydropurine-2,6-dione CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-methyl-3,7-dihydropurine-2,6-dione IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-methyl-3,7-dihydropurine-2,6-dione Traditional Name: 1-methyl-7H-xanthine; theophylline Formula: C13H14N8O4 MolecularWeight: 346.30146

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C(=O)C2=C(NC1=O)N=CN2

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C(=O)C2=C(NC1=O)N=CN2

InChI

InChI=1S/C7H8N4O2.C6H6N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-10-5(11)3-4(8-2-7-3)9-6(10)12/h3H,1-2H3,(H,8,9);2H,1H3,(H,7,8)(H,9,12)