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Molecule
Theophylline
CAS: 58-55-9 · C7H8N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-55-9
- Molecular Formula
- C7H8N4O2
- Molecular Mass
- 180.17 g/mol
Identifiers
CAS Registry Number
58-55-9
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O
InChI Key
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
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)
Names and Synonyms
- Theophylline Common Name
- Respbid Synonym
- Unilong Synonym
- 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl- Synonym
- Theophylline Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl- Synonym
- 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione Synonym
- 1,3-Dimethylxanthine Synonym
- Elixophylline Synonym
- Pseudotheophylline Synonym
- Theophyllin Synonym
- Elixophyllin Synonym
- Theograd Synonym
- Solosin Synonym
- Lanophyllin Synonym
- Liquophylline Synonym
- Optiphyllin Synonym
- Parkophyllin Synonym
- Theofol Synonym
- Theolair Synonym
- Slo-Phyllin Synonym
- Nuelin Synonym
- Theo-Dur Synonym
- Theona P Synonym
- Quibron T/SR Synonym
- Theodel Synonym
- Uniphyllin Synonym
- Euphylong Synonym
- Armophylline Synonym
- Theotard Synonym
- Teonova Synonym
- Elan Synonym
- Spophyllin retard Synonym
- Austyn Synonym
- Asmax Synonym
- Duraphyl Synonym
- Egifilin Synonym
- Quibron T Synonym
- Uniphyl Synonym
- Theodrip Synonym
- Theopek Synonym
- Pulmo-Timelets Synonym
- Sustaire Synonym
- Bilordyl Synonym
- Somophyllin CRT Synonym
- Theostat Synonym
- Afonilm Synonym
- Bronkodyl Synonym
- Unifyl Synonym
- Etheophyl Synonym
- Cetraphylline Synonym
- Theon Synonym
- Slo-Bid Synonym
- Theo-Sav Synonym
- Theovent Synonym
- Xanthium Synonym
- Theo 24 Synonym
- Theobid Synonym
- Theoclear Synonym
- Talotren Synonym
- Constant T Synonym
- Aerolate Synonym
- Theophyl Synonym
- Lasma Synonym
- Brochoretard Synonym
- Theobid Duracap Synonym
- Theochron Synonym
- Duraphyllin Synonym
- LaBID Synonym
- Theoplus Synonym
- Aerobin Synonym
- Tesona Synonym
- Physpan Synonym
- PulmiDur Synonym
- Pro-Vent Synonym
- Accurbron Synonym
- Diffumal Synonym
- Somophyllin T Synonym
- Teocen 200 Synonym
- NSC 2066 Synonym
- Chronophyllin Synonym
- Theo-Nite Synonym
- Respicur Synonym
- Telb-DS Synonym
- Theo-DS Synonym
- Theodur Dry Syrup Synonym
- Telbans Dry Syrup Synonym
- Insanovin Synonym
- Unicontin CR Synonym
- Telbans Synonym
- Controfilina 200 Synonym
- phylobid Synonym
- Apnecut Synonym
- Throphylline Synonym
- GM 501 SpermMobil Synonym
- Teotard Synonym
- Teotard 350 Synonym
- 1,3-Dimethyl-1H-purine-2,6(3H,7H)-dione Synonym
- 1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Synonym
- 1,3-Dimethyl-3,7-dihydro-purine-2,6-dione Synonym
- 1,3-Dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.17 g/mol | CAS Common Chemistry |
| 180.16699999999997 g/mol | RDKit | |
| 180.167 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC=NC2N(C(=O)N1C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Theophylline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.68 Ų | RDKit |
| LogP | -1.0397000000000005 | RDKit |
| -1.0397 | RDKit | |
| Molar Refractivity | 46.57570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 180.064725496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 180.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N4O2.
