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Theophylline
CAS: 58-55-9 | C7H8N4O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58-55-9
Molecular Formula:
C7H8N4O2
Molecular Mass:
180.17 g/mol
Names and Synonyms:
Theophylline
Unilong
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
Theophylline
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
1,3-Dimethylxanthine
Elixophylline
Pseudotheophylline
Theophyllin
Elixophyllin
Theograd
Solosin
Lanophyllin
Liquophylline
Optiphyllin
Parkophyllin
Theofol
Theolair
Slo-Phyllin
Nuelin
Theo-Dur
Theona P
Quibron T/SR
Theodel
Uniphyllin
Euphylong
Armophylline
Theotard
Teonova
Elan
Spophyllin retard
Austyn
Asmax
Duraphyl
Egifilin
Quibron T
Uniphyl
Theodrip
Theopek
Pulmo-Timelets
Sustaire
Bilordyl
Somophyllin CRT
Theostat
Afonilm
Bronkodyl
Unifyl
Etheophyl
Cetraphylline
Theon
Slo-Bid
Theo-Sav
Theovent
Xanthium
Theo 24
Theobid
Theoclear
Talotren
Constant T
Aerolate
Theophyl
Lasma
Brochoretard
Theobid Duracap
Theochron
Duraphyllin
LaBID
Theoplus
Aerobin
Tesona
Physpan
PulmiDur
Pro-Vent
Accurbron
Diffumal
Somophyllin T
Respbid
Teocen 200
NSC 2066
Chronophyllin
Theo-Nite
Respicur
Telb-DS
Theo-DS
Theodur Dry Syrup
Telbans Dry Syrup
Insanovin
Unicontin CR
Telbans
Controfilina 200
phylobid
Apnecut
Throphylline
GM 501 SpermMobil
Teotard
Teotard 350
1,3-Dimethyl-1H-purine-2,6(3H,7H)-dione
1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-Dimethyl-3,7-dihydro-purine-2,6-dione
1,3-Dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Identifiers:
SMILES:
Cn1c(=O)c2nc[nH]c2n(C)c1=O
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)
Key Properties
Melting Point
270 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.17 g/mol | CAS Common Chemistry |
| 180.16699999999997 g/mol | RDKit | |
| 180.064725496 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 |
| 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 |
| Molar Refractivity | 46.57570000000001 | RDKit |
