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Molecule
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
Identifiers
CAS Registry Number
5426-47-1
SMILES
CN(C)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChI Key
QOFFIYLUCIEBBX-UHFFFAOYSA-N
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)
Names and Synonyms
- 8-(Dimethylamino)-3,9-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione Systematic Name
- 1H-Purine-2,6-dione, 8-(dimethylamino)-3,9-dihydro-1,3-dimethyl- Synonym
- Theophylline, 8-(dimethylamino)- Synonym
- 1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl- Synonym
- 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione Synonym
- 8-(Dimethylamino)theophylline Synonym
- 8-(Dimethylamino)-1,3-dimethylxanthine Synonym
- NSC 14107 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.24 g/mol | CAS Common Chemistry |
| 223.236 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 |
| 4 | 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 |
| -0.9737 | RDKit | |
| Molar Refractivity | 60.90270000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 223.106924656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
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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.
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MW = 223.24 g/mol. Edit any field — others recompute live.
