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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
Names and Synonyms:
Proxyphylline
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-
Theophylline, 7-(2-hydroxypropyl)-
3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione
Brontyl
1,3-Dimethyl-7-(2-hydroxypropyl)xanthine
7-(β-Hydroxypropyl)theophylline
Proxyphylline
Purophyllin
7-(2-Hydroxypropyl)theophylline
Spasmolysin
Hydroxypropyltheophylline
2-Hydroxypropyl-7-theophylline
Oxypropyltheophylline
β-Hydroxypropyltheophylline
Proxiphylline
7-(β-Hydroxypropyl)-1,3-dimethylxanthine
Theoden
Sanwaphyllin
Sigophyl
Thean
Monophylline
2,6-Dioxo-3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethylpurine
(±)-Proxyphyllin
Proxy-Retardoral
Theon
Spantin
NSC 163343
Identifiers:
SMILES:
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
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
Key Properties
Melting Point
135.5 °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 | 238.25 g/mol | CAS Common Chemistry |
| 238.24699999999999 g/mol | RDKit | |
| 238.106590308 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.05000000000001 Ų | RDKit |
| LogP | -1.1855 | RDKit |
| Molar Refractivity | 61.895800000000015 | RDKit |
