MTX

[(Science: drug) analogue of dihydrofolate. inhibits dihydrofolate reductase and kills rapidly growing cells. therapeutic agent for leukaemias, but has a low therapeutic ratio.

Molecular Formula: C₂₀H₂₂N₈O₅

InChI: InChI=1/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/f/h25,29,32H,21-22H2

InChIKey: InChIKey=FBOZXECLQNJBKD-SGDZJVHDDX
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[[email protected]@H](CCC(O)=O)C(O)=O

CAS number 59-05-2

Names:
    METHOTREXATE
    Methotrexate
    methotrexate
    MTX
    N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid
    (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
    4-amino-N10-methylpteroylglutamic acid
    4-amino-10-methylfolic acid

Registries:
    PubChem CID 126941
    Beilstein =70669
    CAS 59-05-2 (from NIST)
    ChEBI 6837
    chemPDB MTX
    PubChem ID 10241686