Theophylline
- Formula: C7H8N4O2
- Molecular weight: 180.1640
- IUPAC Standard InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
- IUPAC Standard InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
- CAS Registry Number: 58-55-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-; Elixophyllin; Elixophylline; Lanophyllin; Liquophylline; Optiphyllin; Parkophyllin; Pseudotheophylline; Solosin; Teofyllamin; Theocin; Theofol; Theograd; Theophyllin; 1,3-Dimethylxanthine; Acet-theocin; Aerolate III; Diphyllin; Doraphyllin; Elixex; GS 2591A; Maphylline; Medaphyllin; Nuelin; NSC 2066; Purine-2,6(1H,3H)-dione, 1,3-dimethyl-; Respbid; Synophylate-L.A. Cenules; Tefamin; Teolair; Theacitin; Theo-11; Theocontin; Theolair; Theophyl-225; Theophylline, anhydrous; Theovent; X 115; Xanthine, 1,3-dimethyl-; Xantivent; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione; Elixicon; Euphylline; Slo-phyllin; Teofilina; Theal tabl.; Theo-Dur; Theolix; Theophyline; Theona P; Theodel; Unifyl; Uniphyl; Uniphyllin; Xanthium; Unicontin CR; Quibron T/SR; 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-; Physpa; PulmiDur; Accurbron; Aerobin; Diffumal; Duraphyl; Telbans; Teocen 200; Teonova; Theopek; Slo-Bid; component of Bronkotabs (Salt/Mix); component of Dicurin Procaine (Salt/Mix); component of Hecadrol (Salt/Mix); component of Primatene (Salt/Mix); component of Quibron (Salt/Mix); component of Quibron Plus (Salt/Mix); component of Tedral (Salt/Mix); component of Theo-Organidin (Salt/Mix); component of Mudrane GG elixir (Salt/Mix); component of Primatene tablets (Salt/Mix); component of Quibron-T/SR (Salt/Mix); component of Slo-phyllin GG (Salt/Mix); component of Theo-organdin (Salt/Mix); component of Theolair plus (Salt/Mix); 1,3-Dimethylxanthine (theophylline)
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IR Spectrum
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| State | gas |
| Instrument | HP-GC/MS/IRD |
Gas Chromatography
Go To: Top, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | BP-1 | 200. | 1909. | Japp, Gill, et al., 1987 | 25. m/0.22 mm/0.25 μm, N2 |
| Capillary | DB-1 | 200. | 1904. | Japp, Gill, et al., 1987 | 30. m/0.53 mm/1.5 μm, N2 |
| Capillary | BP-1 | 200. | 1923. | Japp, Gill, et al., 1987 | 25. m/0.53 mm/1. μm, N2 |
| Capillary | SPB-1 | 250. | 1962. | Lora-Tamayo, Rams, et al., 1986 | He; Column length: 25. m; Column diameter: 0.20 mm |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1947. | Schepers, Wijsbeek, et al., 1982 | 25. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | OV-1 | 1990. | Berninger, Grunnagel, et al., 1975 | N2, Chromosorb G, AW-DMCS; Column length: 2. m; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CBP-1 | 1900. | Oyama, Sano, et al., 1987 | N2, 6. K/min; Column length: 12. m; Column diameter: 0.53 mm; Tstart: 120. C; Tend: 250. C |
| Capillary | DB-1 | 1917. | Perrigo, Peel, et al., 1985 | 15. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | DB-1 | 1917. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1917. | Stowell and Wilson, 1987 | 12. m/0.22 mm/0.25 μm, He; Program: 120C => 8C/min => 270C => 25C/min => 300C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1900. | Anderson and Fuller, 1987 | 10. m/0.53 mm/2.65 μm, He, 5. K/min; Tstart: 130. C; Tend: 230. C |
| Capillary | DB-1 | 1921. | Sharp, 1987 | 15. m/0.25 mm/0.25 μm, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min |
| Capillary | BP-1 | 1917. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 8. K/min; Tstart: 120. C; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1917. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He; Program: 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) |
References
Go To: Top, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D.,
Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns,
J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]
Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R.,
Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns,
J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5
. [all data]
Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.,
Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices,
J. Forensic Sci., 1982, 27, 1, 49-60. [all data]
Berninger, Grunnagel, et al., 1975
Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R.,
Gas chromatographic identification of unknown substances from body fluids by menas of retention indices,
Beitr. Gerichtl. Med., 1975, 33, 185-191. [all data]
Oyama, Sano, et al., 1987
Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K.,
Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices,
Eisei Kagaku, 1987, 33, 5, 342-348, https://doi.org/10.1248/jhs1956.33.342
. [all data]
Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J.,
Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology.,
J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6
. [all data]
Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W.,
Condierations in developing a data base for drugs on a DBI capillary column,
J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360
. [all data]
Stowell and Wilson, 1987
Stowell, A.; Wilson, L.W.,
A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography,
J. Forensic Sci., 1987, 32, 5, 1214-1220. [all data]
Anderson and Fuller, 1987
Anderson, W.H.; Fuller, D.C.,
A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood,
J. Anal. Toxicol., 1987, 11, 5, 198-204, https://doi.org/10.1093/jat/11.5.198
. [all data]
Sharp, 1987
Sharp, M.E.,
A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography,
J. Anal. Toxicol., 1987, 11, 1, 8-11, https://doi.org/10.1093/jat/11.1.8
. [all data]
Stowell and Wilson, 1985
Stowell, A.; Wilson, L.,
Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32. [all data]
Notes
Go To: Top, IR Spectrum, Gas Chromatography, References
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