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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 Weight:
180.16699999999997 g/mol
Names and Synonyms:
Theophylline
Common Name
Elan
Synonym
Teonova
Synonym
Somophyllin T
Synonym
Diffumal
Synonym
Accurbron
Synonym
Pro-Vent
Synonym
PulmiDur
Synonym
Physpan
Synonym
Tesona
Synonym
Aerobin
Synonym
Theoplus
Synonym
LaBID
Synonym
Duraphyllin
Synonym
Theochron
Synonym
Theobid Duracap
Synonym
Brochoretard
Synonym
Lasma
Synonym
Theophyl
Synonym
Aerolate
Synonym
Constant T
Synonym
Talotren
Synonym
Theoclear
Synonym
Theobid
Synonym
Theo 24
Synonym
Xanthium
Synonym
Theovent
Synonym
Theo-Sav
Synonym
Slo-Bid
Synonym
Theon
Synonym
Cetraphylline
Synonym
Etheophyl
Synonym
Unifyl
Synonym
Bronkodyl
Synonym
Afonilm
Synonym
Theostat
Synonym
Somophyllin CRT
Synonym
Bilordyl
Synonym
Sustaire
Synonym
Pulmo-Timelets
Synonym
Theopek
Synonym
Theodrip
Synonym
Uniphyl
Synonym
Quibron T
Synonym
Egifilin
Synonym
Duraphyl
Synonym
Asmax
Synonym
Austyn
Synonym
Spophyllin retard
Synonym
Theotard
Synonym
Armophylline
Synonym
Euphylong
Synonym
Uniphyllin
Synonym
Theodel
Synonym
Quibron T/SR
Synonym
Theona P
Synonym
Theo-Dur
Synonym
Nuelin
Synonym
Slo-Phyllin
Synonym
Theolair
Synonym
Theofol
Synonym
Parkophyllin
Synonym
Optiphyllin
Synonym
Liquophylline
Synonym
Lanophyllin
Synonym
Solosin
Synonym
Theograd
Synonym
Elixophyllin
Synonym
Theophyllin
Synonym
Pseudotheophylline
Synonym
Elixophylline
Synonym
1,3-Dimethylxanthine
Synonym
3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
Synonym
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
Synonym
Theophylline
Synonym
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
Synonym
Unilong
Synonym
1,3-Dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Synonym
1,3-Dimethyl-3,7-dihydro-purine-2,6-dione
Synonym
1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonym
1,3-Dimethyl-1H-purine-2,6(3H,7H)-dione
Synonym
Teotard 350
Synonym
Teotard
Synonym
GM 501 SpermMobil
Synonym
Throphylline
Synonym
Apnecut
Synonym
phylobid
Synonym
Controfilina 200
Synonym
Telbans
Synonym
Unicontin CR
Synonym
Insanovin
Synonym
Telbans Dry Syrup
Synonym
Theodur Dry Syrup
Synonym
Theo-DS
Synonym
Telb-DS
Synonym
Respicur
Synonym
Theo-Nite
Synonym
Chronophyllin
Synonym
NSC 2066
Synonym
Teocen 200
Synonym
Respbid
Synonym
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 180.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2NC=NC2N(C(=O)N1C)C None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 270 °C None | Legacy Database |
| cas-name | Theophylline None | Legacy Database |
| LogP | -1.0397000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 180.16699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 180.064725496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.57570000000001 | RDKit |