CAS No.: 161599-46-8 — 2',3'-DI-O-Acetyl-5'-deoxy-5-fluorocytidine (2',3'-二-O-乙酰基-5'-脱氧-5-氟-D-胞啶)

1. Primary Information

English name:	2',3'-DI-O-Acetyl-5'-deoxy-5-fluorocytidine
CAS No.:	161599-46-8
Molecular formula:	C₁₃H₁₆FN₃O₆
Molecular weight:	329.28 g/mol
SMILES:	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	1g	98%	48	RT	in stock	-
Kehua Intelligence	5g	98%	132	RT	in stock	-
Kehua Intelligence	25g	98%	400	RT	in stock	-
Kehua Intelligence	100g	98%	960	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 40 0 1 0 0 0 0 0999 V2000 4.1970 -1.8014 -1.2463 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.6810 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 1.7279 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -0.1506 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 1.7433 1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.8743 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.8814 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.1463 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 1.0326 0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 0.2935 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 0.3728 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9850 -0.4880 -0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0572 -0.2849 0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4225 -1.8768 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9463 -2.5890 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.0533 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 0.9220 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 2.3713 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -0.9351 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.9475 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 0.1718 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 3.7930 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -0.4672 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 0.3059 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -0.4258 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 0.1142 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -2.5564 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -1.9727 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -3.5058 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -2.8532 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -1.8601 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 4.3166 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 3.8177 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 4.2951 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 0.5651 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -0.5495 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -1.0966 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 1.0494 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3618 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate

4.2 InChI

InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

4.3 InChIKey

NWJBWNIUGNXJGO-RPULLILYSA-N

4.4 Canonical SMILES

CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C

4.5 Isomeric SMILES

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C

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)