CAS No.: 137281-23-3 — Pemetrexed (培美曲塞)

1. Primary Information

English name:	Pemetrexed
CAS No.:	137281-23-3
Molecular formula:	C₂₀H₂₁N₅O₆
Molecular weight:	427.4 g/mol
SMILES:	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
Structural class:
Other identifiers:	231,514, LY 231514, LY ALIMTA Disodium, Pemetrexed LY 231,514

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	320	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	128	2-8℃	in stock	-
Kehua Intelligence	1g	98%	400	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 52 54 0 1 0 0 0 0 0999 V2000 -2.5104 0.6308 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -2.8944 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -0.8438 2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -0.7494 2.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 3.6874 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 2.2728 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 1.1949 2.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.3375 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 2.4762 -0.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.8911 1.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 4.3708 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 -1.3046 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -0.1545 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 -2.6138 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 0.9242 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -2.5131 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -1.1104 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2728 1.7427 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 0.0382 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.0038 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -2.7936 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -2.1388 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -2.3252 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 1.2873 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 1.4001 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -2.6996 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -2.0450 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.2242 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -0.8715 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 3.2384 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 2.4605 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -1.4762 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.0404 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 -3.4053 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.9450 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -2.0459 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -0.5428 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 0.0650 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -0.2757 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 1.5784 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -3.0824 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.9323 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -0.7566 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 1.7172 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 1.3710 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -2.9166 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -1.7824 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 2.8160 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 4.9835 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 4.6291 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 -0.7049 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 4.3809 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 28 2 0 0 0 0 3 29 1 0 0 0 0 3 51 1 0 0 0 0 4 29 2 0 0 0 0 5 31 1 0 0 0 0 5 52 1 0 0 0 0 6 31 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 43 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 10 18 1 0 0 0 0 10 30 2 0 0 0 0 11 30 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

4.2 InChI

InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

4.3 InChIKey

WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O

4.5 Isomeric SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)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)