CAS No.: 957-75-5 — 5-Bromouridine (5-溴尿苷)

1. Primary Information

English name:	5-Bromouridine
CAS No.:	957-75-5
Molecular formula:	C₉H₁₁BRN₂O₆
Molecular weight:	323.10 g/mol
SMILES:	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)Br
Structural class:
Other identifiers:	1-D-ribofuranosyl-5-bromouracil-nucleoside 5-bromouridine bromouridine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	ACS级，99%	40	2-8℃	in stock	-
Kehua Intelligence	1g	ACS级，99%	120	2-8℃	in stock	-
Kehua Intelligence	5g	ACS级，99%	400	2-8℃	in stock	-
Kehua Intelligence	25g	ACS级，99%	1200	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 1 0 0 0 0 0999 V2000 2.8543 2.7985 0.5286 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.4996 -1.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -2.2534 1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -1.2217 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 3.1820 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.7548 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 0.1782 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -0.5081 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -1.2766 -0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -0.8933 0.8440 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0068 -0.3075 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9126 -0.6880 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6534 0.8821 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3431 2.1463 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -1.5967 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 0.7693 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 1.0676 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -0.0235 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -0.3330 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -0.0585 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -1.5257 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 1.0897 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 2.0201 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 2.4578 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -2.5792 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -1.3739 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 1.5679 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -2.0461 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 3.9800 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

4.2 InChI

InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

4.3 InChIKey

AGFIRQJZCNVMCW-UAKXSSHOSA-N

4.4 Canonical SMILES

C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)Br

4.5 Isomeric SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Br

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)