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Tetramethyluric acid

CAT: 0804-HY-119575Size: 25 gDry Ice: NoHazardous: No
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CAT#:0804-HY-119575Size:25 g
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Description
Tetramethyluric acid (1,3,7,9-Tetramethyluric acid; Theacrine), also known as tetramethyluric acid or theophylline, is a purine alkaloid with a structure similar to caffeine. Tetramethyluric acid is a biomaterial or organic compound that can be used as a research-related biomaterial or organic compound in life sciences[1].
CAS Number
2309-49-1
Product Name Alternative
1,3,7,9-Tetramethyluric acid; Theacrine
UNSPSC
12352200
Hazard Statement
H302
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Purity
99.63
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C) |H2O : 25 mg/mL (ultrasonic)
Smiles
O=C1C2=C(N(C)C(N2C)=O)N(C)C(N1C)=O
Molecular Formula
C9H12N4O3
Molecular Weight
224.22
Precautions
H302
References & Citations
[1]Bergmeyer H U, et al. Biochemical reagents[M]//Methods of Enzymatic Analysis. Academic Press, 1965: 967-1037.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

Theacrine

1,3,7,9-tetramethyluric acid is an oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties. It has a role as an analgesic, an anti-inflammatory agent, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.

CAS Number2309-49-1
PubChem CID75324
IUPAC Name1,3,7,9-tetramethylpurine-2,6,8-trione
Molecular FormulaC9H12N4O3
Molecular Weight224.22
XLogP-0.2
Topological Polar Surface Area64.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity442
SMILES
CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
InChIKey
QGDOQULISIQFHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Theacrine
CAS: 2309-49-1
CID: 75324
Formula: C9H12N4O3
MW: 224.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.22
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass224.09094026
Monoisotopic Mass224.09094026
Topological Polar Surface Area64.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity442
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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