methotrexate Report issue

Small molecule Experimental
AACT ChEMBL PubChem

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Chemistry

Mol. Mass

454.4393

ALogP

0.27

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  • InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
    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
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL34259   ChEMBL
methotrexate

YL5FZ2Y5U1   NCATS
methotrexate *

Methotrexate   Wikipedia

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