1. Primary Information
| English name: | Pemetrexed Disodium |
| CAS No.: | 150399-23-8 |
| Molecular formula: | C20H19N5NA2O6 |
| Molecular weight: | 471.4 g/mol |
| SMILES: | C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| 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 | 50mg | HPLC≥98% | 176 | RT | in stock | - |
| Kehua Intelligence | 50mg | ≥99% | 64 | RT | in stock | - |
| Kehua Intelligence | 250mg | ≥99% | 100 | RT | in stock | - |
| Kehua Intelligence | 1g | ≥99% | 228 | RT | in stock | - |
| Kehua Intelligence | 5g | ≥99% | 960 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
4.2 InChI
InChI=1S/C20H21N5O6.2Na/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);;/q;2*+1/p-2/t13-;;/m0../s1
4.3 InChIKey
NYDXNILOWQXUOF-GXKRWWSZSA-L
4.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
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-].[Na+].[Na+]
