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Molecule
Proxyphylline
CAS: 603-00-9 · C10H14N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 603-00-9
- Molecular Formula
- C10H14N4O3
- Molecular Mass
- 238.25 g/mol
Identifiers
CAS Registry Number
603-00-9
SMILES
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChI Key
KYHQZNGJUGFTGR-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
Names and Synonyms
- Proxyphylline Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl- Synonym
- Theophylline, 7-(2-hydroxypropyl)- Synonym
- 3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione Synonym
- Brontyl Synonym
- 1,3-Dimethyl-7-(2-hydroxypropyl)xanthine Synonym
- 7-(β-Hydroxypropyl)theophylline Synonym
- Proxyphylline Synonym
- Purophyllin Synonym
- 7-(2-Hydroxypropyl)theophylline Synonym
- Spasmolysin Synonym
- Hydroxypropyltheophylline Synonym
- 2-Hydroxypropyl-7-theophylline Synonym
- Oxypropyltheophylline Synonym
- β-Hydroxypropyltheophylline Synonym
- Proxiphylline Synonym
- 7-(β-Hydroxypropyl)-1,3-dimethylxanthine Synonym
- Theoden Synonym
- Sanwaphyllin Synonym
- Sigophyl Synonym
- Thean Synonym
- Monophylline Synonym
- 2,6-Dioxo-3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethylpurine Synonym
- (±)-Proxyphyllin Synonym
- Proxy-Retardoral Synonym
- Theon Synonym
- Spantin Synonym
- NSC 163343 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.25 g/mol | CAS Common Chemistry |
| 238.24699999999999 g/mol | RDKit | |
| 238.247 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Proxyphylline | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(N=CN2CC(O)C)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYHQZNGJUGFTGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135.5 °C | CAS Common Chemistry |
| Name | Proxyphylline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.05000000000001 Ų | RDKit |
| 82.05 Ų | RDKit | |
| LogP | -1.1855 | RDKit |
| Molar Refractivity | 61.895800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.106590308 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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20
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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 = 238.25 g/mol. Edit any field — others recompute live.
