Methotrexate

Details

Name

Methotrexate

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for #<SmallMolecule:0x000074d318e35200>

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Formula

C20H22N8O5

Average Molecular Weight

454.4393 g/mol

Monoisotopic Weight

454.171315854 g/mol

IUPAC Traditional name

ethane

IUPAC name

(2S)-2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

InChI Key

FBOZXECLQNJBKD-ZDUSSCGKSA-N

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

SMILES

[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)NC(=N)N=C2N=C1)C(O)=O

Drug Relations

Drug Relations

DrugBank ID	Name	Drug group	Pharmacological action?	Actions	Details