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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
Names and Synonyms:
3,7-Dihydro-1,3,7,8-Tetramethyl-1H-Purine-2,6-Dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl-
Xanthine, 1,3,7,8-tetramethyl-
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
Methylcaffeine
8-Methylcaffeine
1,3,7,8-Tetramethylxanthine
1,3,7,8-Tetramethylpurine-2,6-dione
Identifiers:
SMILES:
Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChI:
InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
Key Properties
Melting Point
206-208 °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 | 208.22 g/mol | CAS Common Chemistry |
| 208.22099999999998 g/mol | RDKit | |
| 208.096025624 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 |
| 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 |
| Molar Refractivity | 55.933000000000014 | RDKit |
