CAS No.: 143491-54-7 — Emtricitabine (2',3'-dideoxy-5-fluoro-3'-thiacytidine)

1. Primary Information

English name:	Emtricitabine
CAS No.:	143491-54-7
Molecular formula:	C₈H₁₀FN₃O₃S
Molecular weight:	247.25 g/mol
SMILES:	C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F
Structural class:
Other identifiers:	Beta L 2',3' dideoxy 5 fluoro 3' thiacytidine beta-L-2',3'-dideoxy-5-fluoro-3'-thiacytidine Coviracil emtricitabine Emtriva

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	95%	112	RT	in stock	-
Kehua Intelligence	5g	95%	328	RT	in stock	-
Kehua Intelligence	25g	95%	1080	RT	in stock	-
Kehua Intelligence	100g	95%	3160	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 1 0 0 0 0 0999 V2000 -3.3375 -1.0942 -0.8826 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 2.5586 -0.2266 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 0.1435 0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.9339 -0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -2.6416 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -0.4738 0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.0143 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 0.6636 -0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -0.8873 0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5657 -1.1113 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -0.1608 0.6564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9080 1.1381 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 0.8624 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -1.4416 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 1.2707 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.2541 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.7982 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.2899 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -2.0503 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -0.7807 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 1.7065 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 0.9750 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 1.5763 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 1.4311 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.0073 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 1.6417 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

4.2 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

4.3 InChIKey

XQSPYNMVSIKCOC-NTSWFWBYSA-N

4.4 Canonical SMILES

C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F

4.5 Isomeric SMILES

C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)