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1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylazaniumyl)ethanoate

1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylazaniumyl)ethanoate

Systemtic Name:1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylazaniumyl)ethanoate
Openeye Name:1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylammonio)acetate
CAS Name:1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylammonio)acetate
IUPAC Name:1,3-dimethyl-7H-purine-2,6-dione; 2-(trimethylazaniumyl)acetate
Traditional Name:theophylline; 2-(trimethylammonio)acetate
Formula: C12H19N5O4
MolecularWeight: 297.31036
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/C7H8N4O2.C5H11NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5(7)8/h3H,1-2H3,(H,8,9);4H2,1-3H3


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