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Astmamasit
CAS: 479-18-5 | C10H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
479-18-5
Molecular Formula:
C10H14N4O4
Molecular Weight:
254.24599999999998 g/mol
Names and Synonyms:
Astmamasit
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
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 254.25 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158 °C None | Legacy Database |
| cas-name | Diprophylline None | Legacy Database |
| LogP | -2.213099999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 254.24599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 254.101504928 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 102.28 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.30760000000002 | RDKit |
