1,3-dimethyl-7H-purine-2,6-dione hydrate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione hydrate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione hydrate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione hydrate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione hydrate Traditional Name: theophylline hydrate Formula: C7H10N4O3 MolecularWeight: 198.1793

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2