[3H]pemetrexed   

GtoPdb Ligand ID: 6688

   
Compound class: Synthetic organic
Comment: This compound is represented here in its non-isomeric form. R and S stereoisomers are represented elsewhere. Location of of tritium is unknown.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 10
Topological polar surface area 191.26
Molecular weight 427.15
XLogP 0.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
Isomeric SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
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)
InChI Key WBXPDJSOTKVWSJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Database Links
ChEMBL Ligand CHEMBL59843
GtoPdb PubChem SID 178103300
PubChem CID 394493
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Tocris
Pemetrexed
Cat. No. 6185