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Emtricitabine
CAS: 143491-57-0 | C8H10FN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143491-57-0
Molecular Formula:
C8H10FN3O3S
Molecular Mass:
247.25 g/mol
Names and Synonyms:
Emtricitabine
2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-
2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-cis)-
1,3-Oxathiolane, 2(1H)-pyrimidinone deriv.
4-Amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone
(-)-FTC
FTC, (-)-
(-)-2′-Deoxy-5-fluoro-3′-thiacytidine
524W91
BW 524W91
Emtricitabine
Coviracil
BW 1592
Emtriva
(-)-2′,3′-Dideoxy-5-fluoro-3′-thiacytidine
(-)-Emtricitabine
Identifiers:
SMILES:
N=c1nc(O)n([C@@H]2CS[C@H](CO)O2)cc1F
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.25 g/mol | CAS Common Chemistry |
| 247.25099999999998 g/mol | RDKit | |
| 247.0426904 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 53.15830000000002 | RDKit |
