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Molecule
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
Identifiers
CAS Registry Number
2309-49-1
SMILES
Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C
InChI Key
QGDOQULISIQFHQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
Names and Synonyms
- Theacrine Common Name
- 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl- Synonym
- Uric acid, 1,3,7,9-tetramethyl- Synonym
- 7,9-Dihydro-1,3,7,9-tetramethyl-1H-purine-2,6,8(3H)-trione Synonym
- Tetramethyluric acid Synonym
- Temorine Synonym
- Ba 2750 Synonym
- 1,3,7,9-Tetramethyluric acid Synonym
- Temurin Synonym
- Theacrine Synonym
- NSC 8809 Synonym
- TeaCrine Synonym
- 1,3,7,9-Tetramethylpurine-2,6,8-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 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 |
| 3 | 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 |
| -1.7256 | RDKit | |
| Molar Refractivity | 58.64200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 224.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 224.22 g/mol. Edit any field — others recompute live.
