Theacrine

Details

• Internal ID: dcbb49b7-9d3a-4e05-9c82-60a21ede71fd
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: 1,3,7,9-tetramethylpurine-2,6,8-trione
• 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
• Popularity: 94 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂N₄O₃
• Molecular Weight: 224.22 g/mol
• Exact Mass: 224.09094026 g/mol
• Topological Polar Surface Area (TPSA): 64.20 Ų
• XlogP: -0.20

Synonyms

• Tetramethyluric acid
• theacrine
• 1,3,7,9-Tetramethyluric acid
• Temurin
• Temorine
• 1,3,7,9-tetraMethyl-1H-purine-2,6,8(3H,7H,9H)-trione
• 1,3,7,9-tetramethylpurine-2,6,8-trione
• Tetramethyl uric acid
• Ba 2750
• 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-
• TeaCrine
• Uric acid, 1,3,7,9-tetramethyl-
• MFCD00042781
• MLS002638067
• EJ939L81MY
• NSC-8809
• 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
• tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• Theacrin
• NSC 8809
• EINECS 218-994-1
• AI3-52596
• 1,3,7,9-tetramethylurate
• UNII-EJ939L81MY
• 1,7,9-Tetramethyluric acid
• CHEMBL143715
• MEGxp0_001699
• SCHEMBL2817943
• Uric acid,3,7,9-tetramethyl-
• ACon1_000549
• DTXSID90177659
• NSC8809
• 1,3,7, 9-Tetramethyluric acid
• CHEBI:139388
• QGDOQULISIQFHQ-UHFFFAOYSA-N
• AMY36785
• AKOS027446341
• DS-3244
• s11881
• NCGC00168972-01
• SMR001547560
• SY074330
• CS-0069995
• FT-0749152
• 1,3,7,9-TETRAMETHYLURIC ACID [WHO-DD]
• A924685
• BRD-K97243111-001-01-9
• Q12646548
• 1,3,7,9-Tetramethyl-7,9-dihydro-3H-purine-2,6,8-trione
• 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione #
• 1H-Purine-2,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.27%	94.42%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.46%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.08%	93.40%

Plants that contains it

• Camellia sinensis var. assamica
• Theobroma bicolor

Cross-Links

• PubChem: 75324
• LOTUS: LTS0073115
• wikiData: Q12646548