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Molecule
Doxofylline
CAS: 69975-86-6 · C11H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69975-86-6
- Molecular Formula
- C11H14N4O4
- Molecular Mass
- 266.26 g/mol
Identifiers
CAS Registry Number
69975-86-6
SMILES
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChI Key
HWXIGFIVGWUZAO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
Names and Synonyms
- Doxofylline Common Name
- 1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl- Synonym
- Theophylline, 7-(1,3-dioxolan-2-ylmethyl)- Synonym
- 7-(1,3-Dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione Synonym
- 2-(7′-Theophyllinemethyl)-1,3-dioxolane Synonym
- ABC 1213 Synonym
- Dioxyfilline Synonym
- Doxophylline Synonym
- Doxofylline Synonym
- Ansimar Synonym
- Maxivent Synonym
- ABC 12/3 Synonym
- Ventax Synonym
- Synasma Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.26 g/mol | CAS Common Chemistry |
| 266.25699999999995 g/mol | RDKit | |
| 266.257 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2CC3OCCO3)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWXIGFIVGWUZAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145.5 °C | CAS Common Chemistry |
| Name | Doxofylline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.28 Ų | RDKit |
| LogP | -1.1933999999999994 | RDKit |
| -1.1934 | RDKit | |
| Molar Refractivity | 65.90700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 266.101504928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 266.26 g/mol. Edit any field — others recompute live.
