Methotrexate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1686
Total Number of Articles : 4507
PubChem 126941
Molecular Formula

C20H22N8O5

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)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

synonyms
  • methotrexate
  • 59-05-2
  • Rheumatrex
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Properties
Property Value
MW 454.4 g/mol
HBD 5
HBA 12
Rotatable Bond Count 9
Exact Mass 454.17131583 g/mol
Monoisotopic Mass 454.17131583 g/mol
Heavy Atom Count 33
Isotope Atom Count 0
Atom Stereo Count 1
Covalent Unit Count 1
Complexity 704
xlogp -1.8
Topological Polar Surface Area 211