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

Systemtic Name: 2-acetyloxyethyl(trimethyl)azanium; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2-acetoxyethyl(trimethyl)ammonium; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2-acetyloxyethyl(trimethyl)ammonium; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2-acetyloxyethyl(trimethyl)azanium; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 2-acetoxyethyl(trimethyl)ammonium; theophylline Formula: C14H24N5O4+ MolecularWeight: 326.37146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C7H16NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-7(9)10-6-5-8(2,3)4/h3H,1-2H3,(H,8,9);5-6H2,1-4H3/q;+1