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Molecule
Oxtriphylline
CAS: 4499-40-5 · C12H21N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4499-40-5
- Molecular Formula
- C12H21N5O3
- Molecular Mass
- 283.33 g/mol
Identifiers
CAS Registry Number
4499-40-5
SMILES
C[N+](C)(C)CCO.Cn1c(=O)c2nc[n-]c2n(C)c1=O
InChI Key
RLANKEDHRWMNRO-UHFFFAOYSA-M
InChI
InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1
Names and Synonyms
- Oxtriphylline Common Name
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1) Synonym
- Choline, compd. with theophylline (1:1) Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1) Synonym
- Choline, compd. with theophylline Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium Synonym
- Theophylline, ion(1-) choline (1:1) Synonym
- Theophylline, compd. with choline Synonym
- Choline theophyllinate Synonym
- Choledyl Synonym
- Cholegyl Synonym
- Cholinophylline Synonym
- Filoral Synonym
- Oxtrimethylline Synonym
- Oxtriphylline Synonym
- Soliphylline Synonym
- Teokolin Synonym
- Theophylline cholinate Synonym
- Theoxylline Synonym
- Teovent Synonym
- Zy 15061 Synonym
- Sabidal Synonym
- Choledyl SA Synonym
- Teofilcolina Synonym
- Oxytrimethylline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.33 g/mol | CAS Common Chemistry |
| 283.332 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2[N-]C=NC2N(C(=O)N1C)C.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLANKEDHRWMNRO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Oxtriphylline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.22 Ų | RDKit |
| LogP | -1.725699999999997 | RDKit |
| -1.7257 | RDKit | |
| Molar Refractivity | 75.53020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 283.164439532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 283.33 g/mol. Edit any field — others recompute live.
