CAS No.: 3056-17-5 — Stavudine (司他夫定)

1. Primary Information

English name:	Stavudine
CAS No.:	3056-17-5
Molecular formula:	C₁₀H₁₂N₂O₄
Molecular weight:	224.21 g/mol
SMILES:	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO
Structural class:
Other identifiers:	2',3' Didehydro 3' deoxythymidine 2',3'-Didehydro-2',3'-dideoxythmidine 2',3'-Didehydro-3'-deoxythymidine BMY 27857 BMY-27857

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	80	RT	in stock	-
Kehua Intelligence	1g	97%	24	RT	in stock	-
Kehua Intelligence	5g	97%	96	RT	in stock	-
Kehua Intelligence	25g	97%	400	RT	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 1.7216 -0.8718 0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 1.8242 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -2.7199 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 1.2301 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -0.7407 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -0.7429 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -1.3907 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8840 -0.2528 0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5881 -1.0646 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -0.4182 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 1.2032 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 0.6297 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.4959 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 1.3472 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 0.6311 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 2.8321 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.4732 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.7906 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.3256 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -0.0789 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 1.2582 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 1.7825 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 1.1412 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.2594 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 3.2562 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 3.3051 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 3.1013 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 2.7419 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

4.2 InChI

InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

4.3 InChIKey

XNKLLVCARDGLGL-JGVFFNPUSA-N

4.4 Canonical SMILES

CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO

4.5 Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO

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)