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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
Elan
Teonova
Somophyllin T
Diffumal
Accurbron
Pro-Vent
PulmiDur
Physpan
Tesona
Aerobin
Theoplus
LaBID
Duraphyllin
Theochron
Theobid Duracap
Brochoretard
Lasma
Theophyl
Aerolate
Constant T
Talotren
Theoclear
Theobid
Theo 24
Xanthium
Theovent
Theo-Sav
Slo-Bid
Theon
Cetraphylline
Etheophyl
Unifyl
Bronkodyl
Afonilm
Theostat
Somophyllin CRT
Bilordyl
Sustaire
Pulmo-Timelets
Theopek
Theodrip
Uniphyl
Quibron T
Egifilin
Duraphyl
Asmax
Austyn
Spophyllin retard
Theotard
Armophylline
Euphylong
Uniphyllin
Theodel
Quibron T/SR
Theona P
Theo-Dur
Nuelin
Slo-Phyllin
Theolair
Theofol
Parkophyllin
Optiphyllin
Liquophylline
Lanophyllin
Solosin
Theograd
Elixophyllin
Theophyllin
Pseudotheophylline
Elixophylline
1,3-Dimethylxanthine
3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
Theophylline
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
Unilong
1,3-Dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
1,3-Dimethyl-3,7-dihydro-purine-2,6-dione
1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-Dimethyl-1H-purine-2,6(3H,7H)-dione
Teotard 350
Teotard
GM 501 SpermMobil
Throphylline
Apnecut
phylobid
Controfilina 200
Telbans
Unicontin CR
Insanovin
Telbans Dry Syrup
Theodur Dry Syrup
Theo-DS
Telb-DS
Respicur
Theo-Nite
Chronophyllin
NSC 2066
Teocen 200
Respbid
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 |
