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Molecule
NSC 148958
CAS: 17902-23-7 · C8H9FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17902-23-7
- Molecular Formula
- C8H9FN2O3
- Molecular Mass
- 200.17 g/mol
Identifiers
CAS Registry Number
17902-23-7
SMILES
O=c1nc(O)c(F)cn1C1CCCO1
InChI Key
WFWLQNSHRPWKFK-UHFFFAOYSA-N
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)
Names and Synonyms
- NSC 148958 Synonym
- Tegafur Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)- Synonym
- Uracil, 5-fluoro-1-(tetrahydro-2-furyl)- Synonym
- 5-Fluoro-1-(tetrahydro-2-furanyl)-2,4(1H,3H)-pyrimidinedione Synonym
- N1-(2-Tetrahydrofuryl)-5-fluorouracil Synonym
- Fluorofur Synonym
- FT 207 Synonym
- 5-Fluoro-1-(tetrahydro-2-furyl)uracil Synonym
- N1-(2′-Tetrahydrofuryl)-5-fluorouracil Synonym
- Futraful Synonym
- 5-Fluoro-1-(2-tetrahydrofuranyl)uracil Synonym
- 1-(Tetrahydro-2-furanyl)-5-fluorouracil Synonym
- Tegafur Synonym
- 5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione Synonym
- 1-(Tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione Synonym
- Fluaid Synonym
- Ftorafur Synonym
- Fluorafur Synonym
- 1-(2-Tetrahydrofuryl)-5-fluorouracil Synonym
- N1-(2-Tetrahydrofuranyl)-5-fluorouracil Synonym
- 5-Fluoro-1-(tetrahydro-2′-furyl)uracil Synonym
- Racemic Ftorafur Synonym
- Furofutran Synonym
- Riol Synonym
- Fulaid Synonym
- Citofur Synonym
- Lamar Synonym
- Coparogin Synonym
- Fulfeel Synonym
- Neberk Synonym
- Furafluor Synonym
- Fental Synonym
- Sinoflurol Synonym
- MJF 12264 Synonym
- Nitobanil Synonym
- Exonal Synonym
- Franrose Synonym
- Lifril Synonym
- Tefsiel C Synonym
- Sunfural Synonym
- TS 1 Synonym
- Utefos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.17 g/mol | CAS Common Chemistry |
| 200.16899999999993 g/mol | RDKit | |
| 200.169 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.51 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)N(C=C1F)C2OCCC2 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=WFWLQNSHRPWKFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | Tegafur | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.35 Ų | RDKit |
| LogP | 0.397 | RDKit |
| Molar Refractivity | 44.342800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 200.059720368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 200.17 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
