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Molecule
3,7-Dihydro-1,3,7,8-Tetramethyl-1H-Purine-2,6-Dione
CAS: 832-66-6 · C9H12N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 832-66-6
- Molecular Formula
- C9H12N4O2
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
832-66-6
SMILES
Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChI Key
LFHHOHMIVKIHMG-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
Names and Synonyms
- 3,7-Dihydro-1,3,7,8-Tetramethyl-1H-Purine-2,6-Dione Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl- Synonym
- Xanthine, 1,3,7,8-tetramethyl- Synonym
- 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione Synonym
- Methylcaffeine Synonym
- 8-Methylcaffeine Synonym
- 1,3,7,8-Tetramethylxanthine Synonym
- 1,3,7,8-Tetramethylpurine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.22099999999998 g/mol | RDKit | |
| 208.221 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=C(N2C)C)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFHHOHMIVKIHMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.82 Ų | RDKit |
| LogP | -0.72088 | RDKit |
| -0.7209 | RDKit | |
| Molar Refractivity | 55.933000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 208.096025624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N4O2.
