1. Primary Information
| English name: | Methotrexate Sodium |
| CAS No.: | 7413-34-5 |
| Molecular formula: | C20H20N8NA2O5 |
| Molecular weight: | 498.4 g/mol |
| SMILES: | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| Structural class: | |
| Other identifiers: |
Amethopterin Dicesium Salt Methotrexate Hydrate, Methotrexate Methotrexate Methotrexate Hydrate |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥99% | 160 | RT | in stock | - |
| Kehua Intelligence | 200mg | 98%,可用于细胞培养 | 153 | RT | in stock | - |
| Kehua Intelligence | 1g | 98%,可用于细胞培养 | 384 | RT | in stock | - |
| Kehua Intelligence | 5g | 98%,可用于细胞培养 | 1152 | 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-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
4.2 InChI
InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1
4.3 InChIKey
DASQOOZCTWOQPA-GXKRWWSZSA-L
4.4 Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
4.5 Isomeric SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
