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Molecule
Emtricitabine
CAS: 143491-57-0 · C8H10FN3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143491-57-0
- Molecular Formula
- C8H10FN3O3S
- Molecular Mass
- 247.25 g/mol
Identifiers
CAS Registry Number
143491-57-0
SMILES
N=c1nc(O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChI Key
XQSPYNMVSIKCOC-NTSWFWBYSA-N
InChI
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
Names and Synonyms
- Emtricitabine Common Name
- 2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]- Synonym
- 2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-cis)- Synonym
- 1,3-Oxathiolane, 2(1H)-pyrimidinone deriv. Synonym
- 4-Amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone Synonym
- (-)-FTC Synonym
- FTC, (-)- Synonym
- (-)-2′-Deoxy-5-fluoro-3′-thiacytidine Synonym
- 524W91 Synonym
- BW 524W91 Synonym
- Emtricitabine Synonym
- Coviracil Synonym
- BW 1592 Synonym
- Emtriva Synonym
- (-)-2′,3′-Dideoxy-5-fluoro-3′-thiacytidine Synonym
- (-)-Emtricitabine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.25 g/mol | CAS Common Chemistry |
| 247.25099999999998 g/mol | RDKit | |
| 247.251 g/mol | RDKit | |
| 247.244 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)C(F)=CN1C2OC(SC2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N | CAS Common Chemistry |
| Name | Emtricitabine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.36 Ų | RDKit |
| LogP | -0.2123300000000003 | RDKit |
| -0.2123 | RDKit | |
| Molar Refractivity | 53.15830000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 247.0426904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 247.25 g/mol. Edit any field — others recompute live.
