Methotrexate
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular Identity
Methotrexate
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
PubChem CID: 126941
Methotrexate can cause developmental toxicity according to an independent committee of scientific and health experts.
2D Structure
Properties
C20H22N8O5
Molecular Formula
454.40
Molecular Weight
g/mol
454.1713
Exact Mass
Da
-1.8
XLogP
Drug-like (Lipinski: < 5)
211
TPSA
May have limited oral absorption
5
H-Bond Donors
12
H-Bond Acceptors
704
Complexity
SMILES
Canonical SMILES
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)OIsomeric SMILES
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)OSynonyms(20)
methotrexate59-05-2RheumatrexAmethopterinMetatrexanHdmtxLedertrexateMethylaminopterinumMethotrexatumMetotrexatoAntifolanRasuvoEmtexateL-AmethopterinAmethopterine
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Methotrexate
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