Methotrexate Polyglutamate
[CAS 82334-40-5]

Identification

• Name: Methotrexate Polyglutamate
• Synonyms: 2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; 2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; 2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₀H₂₂N₈O₅
• Molecular Weight: 454.44
• CAS Registry Number: 82334-40-5
• SMILES: C2=NC1=NC(=NC(=C1N=C2CN(C3=CC=C(C=C3)C(NC(CCC(O)=O)C(O)=O)=O)C)N)N
• 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)
• InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N

Properties

• Density: 1.537g/cm³ (Cal.)

References

• (1): Yuan et al.. Genetic mapping targets of differential chemical phenotypes in Plasmodium falciparum, Nature Chemical Biology, 2009