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8-(Dimethylamino)-3,9-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
CAS: 5426-47-1 | C9H13N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5426-47-1
Molecular Formula:
C9H13N5O2
Molecular Mass:
223.24 g/mol
Names and Synonyms:
8-(Dimethylamino)-3,9-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
1H-Purine-2,6-dione, 8-(dimethylamino)-3,9-dihydro-1,3-dimethyl-
Theophylline, 8-(dimethylamino)-
1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl-
8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
8-(Dimethylamino)theophylline
8-(Dimethylamino)-1,3-dimethylxanthine
NSC 14107
Identifiers:
SMILES:
CN(C)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChI:
InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11)
Key Properties
Melting Point
337-338 °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 | 223.24 g/mol | CAS Common Chemistry |
| 223.236 g/mol | RDKit | |
| 223.106924656 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(=NC2N(C(=O)N1C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QOFFIYLUCIEBBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 337-338 °C | CAS Common Chemistry |
| Name | 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.92 Ų | RDKit |
| LogP | -0.9736999999999998 | RDKit |
| Molar Refractivity | 60.90270000000001 | RDKit |
