Pemetrexed

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 323
Total Number of Articles : 640
PubChem 135410875
Molecular Formula

C20H21N5O6

SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

synonyms
  • Pemetrexed
  • 137281-23-3
  • Pemetrexed disodium
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Properties
Property Value
MW 427.4 g/mol
HBD 6
HBA 7
Rotatable Bond Count 9
Exact Mass 427.14918341 g/mol
Monoisotopic Mass 427.14918341 g/mol
Heavy Atom Count 31
Isotope Atom Count 0
Atom Stereo Count 1
Covalent Unit Count 1
Complexity 748
xlogp 0.2
Topological Polar Surface Area 187