CAS No.: 54-42-2 — Idoxuridine (5-碘-2-脱氧尿苷)

1. Primary Information

English name:	Idoxuridine
CAS No.:	54-42-2
Molecular formula:	C₉H₁₁IN₂O₅
Molecular weight:	354.10 g/mol
SMILES:	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
Structural class:
Other identifiers:	123I-Labeled Idoxuridine 125I-Labeled Idoxuridine 131I-Labeled Idoxuridine 3H-Labeled Idoxuridine 5 Iodo 2' deoxyuridine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	超纯，99%	44	-20℃	in stock	-
Kehua Intelligence	5g	超纯，99%	148	-20℃	in stock	-
Kehua Intelligence	25g	超纯，99%	672	-20℃	in stock	-
Kehua Intelligence	100g	超纯，99%	2600	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 1 0 0 0 0 0999 V2000 -2.6313 -3.0212 0.3530 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -0.1760 -0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 1.5505 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -2.8769 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 2.8798 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -0.2867 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 0.6477 -0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 1.2819 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 0.5363 0.7395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9748 0.9182 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6741 1.0841 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.5705 -0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5037 -1.9159 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 1.6897 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -0.6708 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.0550 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -0.0153 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.1852 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 1.8131 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 0.4800 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.1273 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -0.6701 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -1.8910 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.2442 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 2.2634 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -1.4265 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 2.0168 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -3.7266 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

4.2 InChI

InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

4.3 InChIKey

XQFRJNBWHJMXHO-RRKCRQDMSA-N

4.4 Canonical SMILES

C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O

4.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O

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)