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Molecule
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
Identifiers
CAS Registry Number
479-18-5
SMILES
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChI Key
KSCFJBIXMNOVSH-UHFFFAOYSA-N
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
Names and Synonyms
- 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
- Astmamasit Synonym
- Thefulan Synonym
- Cor-Theophyllin Synonym
- Circair Synonym
- Neophyl Synonym
- Dilor Synonym
- NSC 14305 Synonym
- NSC 40844 Synonym
- (Rac)-diprophylline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.25 g/mol | CAS Common Chemistry |
| 254.24599999999998 g/mol | RDKit | |
| 254.246 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 |
| 5 | 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 |
| -2.2131 | RDKit | |
| Molar Refractivity | 63.30760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 254.101504928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 254.25 g/mol. Edit any field — others recompute live.
