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Theacrine
CAS: 2309-49-1 | C9H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2309-49-1
Molecular Formula:
C9H12N4O3
Molecular Mass:
224.22 g/mol
Names and Synonyms:
Theacrine
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-
Uric acid, 1,3,7,9-tetramethyl-
7,9-Dihydro-1,3,7,9-tetramethyl-1H-purine-2,6,8(3H)-trione
Tetramethyluric acid
Temorine
Ba 2750
1,3,7,9-Tetramethyluric acid
Temurin
Theacrine
NSC 8809
TeaCrine
1,3,7,9-Tetramethylpurine-2,6,8-trione
Identifiers:
SMILES:
Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C
InChI:
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
Key Properties
Melting Point
226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.090940244 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Theacrine | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(N(C(=O)N1C)C)N(C(=O)N2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGDOQULISIQFHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | Theacrine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.93 Ų | RDKit |
| LogP | -1.725599999999999 | RDKit |
| Molar Refractivity | 58.64200000000001 | RDKit |
