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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
Synonym
Diprophylline
Synonym
1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
Synonym
Theophylline, 7-(2,3-dihydroxypropyl)-
Synonym
7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Synonym
AFI-phyllin
Synonym
Astrophyllin
Synonym
Corphyllin
Synonym
7-(2,3-Dihydroxypropyl)theophylline
Synonym
Diprophylline
Synonym
Dyphylline
Synonym
Glyfyllin
Synonym
Glyphylline
Synonym
Hyphylline
Synonym
Neostenovasan
Synonym
Neothylline
Synonym
Neotilina
Synonym
Neutrafil
Synonym
Neutraphylline
Synonym
Solufilin
Synonym
Solufyllin
Synonym
Theal
Synonym
Thefylan
Synonym
Neo-Vasophylline
Synonym
Neophyllin
Synonym
Neophylline
Synonym
7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine
Synonym
Circain
Synonym
Coronarin
Synonym
Cor-Theophylline
Synonym
Hiphyllin
Synonym
Lufyllin
Synonym
Neo-Vasophylline
Synonym
Silbephylline
Synonym
Diprophyllin
Synonym
Diprofillin
Synonym
Aristophyllin
Synonym
Diphyllin
Synonym
Coronal
Synonym
Neutraphyllin
Synonym
Silbephyllin
Synonym
Soluphyllin
Synonym
Tefilan
Synonym
Teofen
Synonym
Hidroxiteofillina
Synonym
Propyphyllin
Synonym
Neufil
Synonym
Synthophylline
Synonym
Purifilin
Synonym
Neutrafillina
Synonym
Neutroxantina
Synonym
7-(β,γ-Dihydroxypropyl)theophylline
Synonym
Glyphyllin
Synonym
Protheophylline
Synonym
Neophyllin M
Synonym
Diphylline
Synonym
Diphylline (pharmaceutical)
Synonym
Neothyllin
Synonym
Astmophysine
Synonym
Asthmolysin
Synonym
Isophyllen
Synonym
Prophyllen
Synonym
Athmolysin
Synonym
Theal ampules
Synonym
Thefulan
Synonym
Cor-Theophyllin
Synonym
Circair
Synonym
Neophyl
Synonym
Dilor
Synonym
NSC 14305
Synonym
NSC 40844
Synonym
(Rac)-diprophylline
Synonym
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.213099999999999 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.30760000000002 | RDKit |