(2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(5-hexadecanyloxy)-5-oxopentanoic acid
[CAS# 88887-42-7]

Identification

• Name: (2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(5-hexadecanyloxy)-5-oxopentanoic acid
• Synonyms: 5-Hexadecyl methotrexate; Hexadecyl-mtx
• Molecular Formula: C₃₆H₅₄N₈O₅
• Molecular Weight: 678.86
• CAS Registry Number: 88887-42-7
• SMILES: O=C(O)[C@@H](NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)OC(CCCC)CCCCCCCCCCC
• InChI: 1S/C36H54N8O5/c1-4-6-8-9-10-11-12-13-14-16-28(15-7-5-2)49-30(45)22-21-29(35(47)48)41-34(46)25-17-19-27(20-18-25)44(3)24-26-23-39-33-31(40-26)32(37)42-36(38)43-33/h17-20,23,28-29H,4-16,21-22,24H2,1-3H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)/t28?,29-/m0/s1
• InChIKey: FADPBJXQWGRIDS-XIJSCUBXSA-N

Properties

• Density: 1.193g/cm³ (Cal.)