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

Systemtic Name: 3,7-dihydropurin-6-one; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 3,7-dihydropurin-6-one; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 3,7-dihydropurin-6-one; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 3,7-dihydropurin-6-one; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 3,7-dihydropurin-6-one; theophylline Formula: C12H12N8O3 MolecularWeight: 316.27548

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=NC2=C(N1)C(=O)N=CN2

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=NC2=C(N1)C(=O)N=CN2

InChI

InChI=1S/C7H8N4O2.C5H4N4O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;10-5-3-4(7-1-6-3)8-2-9-5/h3H,1-2H3,(H,8,9);1-2H,(H2,6,7,8,9,10)