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Theacrine

CAT: 1596-AR-C09038-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C09038-01Size:50 Units
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CAS Number
2309-49-1
Synonyms
1,3,7,9-tetramethyl-7,9-dihydro-1H-purine-2,6,8 (3H) -trione "
Molecular Formula
C9H12N4O3
Molecular Weight
224.2
API Name
Caffeine

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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