Theacrine

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Systematic / IUPAC Name: 1,3,7,9-Tetramethylpurine-2,6,8-trione

ID: Reference13861

Other Names: AA-4263

Formula: C9H12N4O3

Class: Endogenous Metabolites

Spectral Data

Theacrine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 934
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 4/8/2026 1:47:47 PM
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Identificators

InChI InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
InChI Key QGDOQULISIQFHQ-UHFFFAOYSA-N
Canonical SMILES Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C
CAS
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Other Names AA-4263

In Other Databases

HMDb HMDB0004328
PubChem 75324
ChEMBL CHEMBL143715
ChemSpider 67862
ChEBI CHEBI:139388
Wikipedia Theacrine