| Description |
Methotrexate-d3 is the deuterated version of Methotrexate. Methotrexate (Amethopterin) is an antimetabolite and antifolate that inhibits dihydrofolate reductase, which prevents the conversion of folate to tetrahydrofolate and inhibits DNA synthesis. Methotrexate is also an immunosuppressant and antineoplastic agent used in rheumatoid arthritis and researched in various cancers (such as acute lymphoblastic leukemia). |
| Synonyms |
Methotrexate-d3; Methotrexate-d3, Technical Grade 85per cent; (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid; L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methyl-d3-amino]benzoyl]-(9ci) |
| IUPAC Name |
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid |
| Related CAS |
59-05-2 (unlabelled)
|
| Isomeric SMILES |
[2H]C([2H])([2H])N(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 |
| 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 |
| InChI |
InChI=1S/C20H22N8O5/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)/t13-/m0/s1/i1D3 |
| InChI Key |
FBOZXECLQNJBKD-FUPFOCIHSA-N |
| Melting Point |
>223°C (dec.) |
| Purity |
95% by HPLC; 95% atom D |
| Density |
1.5±0.1 g/cm3 |
| Solubility |
Soluble in DMSO |
| Appearance |
Yellow to Orange Solid |
| Storage |
Store at -20°C, under inert atmosphere |
