1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxyethyl(trimethyl)azanium

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxyethyl(trimethyl)azanium Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxyethyl(trimethyl)ammonium CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxyethyl(trimethyl)ammonium IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxyethyl(trimethyl)azanium Traditional Name: 2-hydroxyethyl(trimethyl)ammonium; theophylline Formula: C12H22N5O3+ MolecularWeight: 284.33478

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO

InChI

InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9);7H,4-5H2,1-3H3/q;+1