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Tegafur
CAS: 17902-23-7 | C8H9FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17902-23-7
Molecular Formula:
C8H9FN2O3
Molecular Weight:
200.16899999999993 g/mol
Names and Synonyms:
Tegafur
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-
Uracil, 5-fluoro-1-(tetrahydro-2-furyl)-
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4(1H,3H)-pyrimidinedione
N1-(2-Tetrahydrofuryl)-5-fluorouracil
Fluorofur
FT 207
5-Fluoro-1-(tetrahydro-2-furyl)uracil
N1-(2′-Tetrahydrofuryl)-5-fluorouracil
Futraful
NSC 148958
5-Fluoro-1-(2-tetrahydrofuranyl)uracil
1-(Tetrahydro-2-furanyl)-5-fluorouracil
Tegafur
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione
1-(Tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione
Fluaid
Ftorafur
Fluorafur
1-(2-Tetrahydrofuryl)-5-fluorouracil
N1-(2-Tetrahydrofuranyl)-5-fluorouracil
5-Fluoro-1-(tetrahydro-2′-furyl)uracil
Racemic Ftorafur
Furofutran
Riol
Fulaid
Citofur
Lamar
Coparogin
Fulfeel
Neberk
Furafluor
Fental
Sinoflurol
MJF 12264
Nitobanil
Exonal
Franrose
Lifril
Tefsiel C
Sunfural
TS 1
Utefos
Identifiers:
SMILES:
O=c1nc(O)c(F)cn1C1CCCO1
InChI:
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
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 | 200.17 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)N(C=C1F)C2OCCC2 None | Legacy Database |
| cas-density | 1.51 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13) None | Legacy Database |
| cas-inchi-key | InChIKey=WFWLQNSHRPWKFK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171-173 °C None | Legacy Database |
| cas-name | Tegafur None | Legacy Database |
| LogP | 0.397 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 200.16899999999993 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 200.059720368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.35 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.342800000000025 | RDKit |
