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Substance Name: Methotrexate-alpha-alanine
RN: 116819-28-4
InChIKey: IYWOCQLKOJVCQN-NHYWBVRUSA-N

Molecular Formula

  • C23-H27-N9-O6

Molecular Weight

  • 525.5233
 
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Names and Synonyms

Name of Substance

  • Methotrexate-alpha-alanine

Synonym

  • Mtx-ala

Systematic Name

  • L-Alanine, N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-alpha-glutamyl)-

Registry Numbers

CAS Registry Number

  • 116819-28-4

System Generated Number

  • 0116819284

Structure Descriptors

InChI

1S/C23H27N9O6/c1-11(22(37)38)27-21(36)15(7-8-16(33)34)29-20(35)12-3-5-14(6-4-12)32(2)10-13-9-26-19-17(28-13)18(24)30-23(25)31-19/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,27,36)(H,29,35)(H,33,34)(H,37,38)(H4,24,25,26,30,31)/t11-,15-/m0/s1

InChIKey

IYWOCQLKOJVCQN-NHYWBVRUSA-N

Smiles

C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2cnc3c(n2)c(nc(n3)N)N