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Substance Name: 5-Hexadecyl methotrexate
RN: 88887-42-7
InChIKey: FADPBJXQWGRIDS-XIJSCUBXSA-N

Note

  • An amphipathic analog of methotrexate.

Molecular Formula

  • C36-H54-N8-O5

Molecular Weight

  • 678.874
 
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Names and Synonyms

Name of Substance

  • 5-Hexadecyl methotrexate

Synonyms

  • Hexadecyl-mtx
  • N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid 5-hexadecyl ester

Systematic Name

  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, 5-hexadecyl ester

Registry Numbers

CAS Registry Number

  • 88887-42-7

System Generated Number

  • 0088887427

Structure Descriptors

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

Smiles

C([C@@H](NC(c1ccc(cc1)N(C)Cc1nc2c(nc(nc2nc1)N)N)=O)CCC(=O)O[C@@H](CCCC)CCCCCCCCCCC)(=O)O