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Diprophylline
CAS: 479-18-5 | C10H14N4O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
479-18-5
Molecular Formula:
C10H14N4O4
Molecular Mass:
254.25 g/mol
Names and Synonyms:
Diprophylline
1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
Theophylline, 7-(2,3-dihydroxypropyl)-
7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
AFI-phyllin
Astrophyllin
Corphyllin
7-(2,3-Dihydroxypropyl)theophylline
Diprophylline
Dyphylline
Glyfyllin
Glyphylline
Hyphylline
Neostenovasan
Neothylline
Neotilina
Neutrafil
Neutraphylline
Solufilin
Solufyllin
Theal
Thefylan
Neo-Vasophylline
Neophyllin
Neophylline
7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine
Circain
Coronarin
Cor-Theophylline
Hiphyllin
Lufyllin
Neo-Vasophylline
Silbephylline
Diprophyllin
Diprofillin
Aristophyllin
Diphyllin
Coronal
Neutraphyllin
Silbephyllin
Soluphyllin
Tefilan
Teofen
Hidroxiteofillina
Propyphyllin
Neufil
Synthophylline
Purifilin
Neutrafillina
Neutroxantina
7-(β,γ-Dihydroxypropyl)theophylline
Glyphyllin
Protheophylline
Neophyllin M
Diphylline
Diphylline (pharmaceutical)
Neothyllin
Astmophysine
Asthmolysin
Isophyllen
Prophyllen
Athmolysin
Theal ampules
Astmamasit
Thefulan
Cor-Theophyllin
Circair
Neophyl
Dilor
NSC 14305
NSC 40844
(Rac)-diprophylline
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChI:
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
Key Properties
Melting Point
158 °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 | 254.25 g/mol | CAS Common Chemistry |
| 254.24599999999998 g/mol | RDKit | |
| 254.101504928 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Diprophylline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.28 Ų | RDKit |
| LogP | -2.213099999999999 | RDKit |
| Molar Refractivity | 63.30760000000002 | RDKit |
