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Substance Name: Methotrexate di-n-butyl ester
RN: 50602-77-2
InChIKey: SPTBIJLJJBZGDY-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C28-H38-N8-O5

Molecular Weight

  • 566.659
 
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Names and Synonyms

Name of Substance

  • Methotrexate di-n-butyl ester

Synonyms

  • BRN 1201115
  • Dbmtx
  • Dibutyl methotrexate

Systematic Name

  • Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, dibutyl ester, L-(+)-

Registry Numbers

CAS Registry Number

  • 50602-77-2

System Generated Number

  • 0050602772

Structure Descriptors

InChI

1S/C28H38N8O5/c1-4-6-14-40-22(37)13-12-21(27(39)41-15-7-5-2)33-26(38)18-8-10-20(11-9-18)36(3)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h8-11,16,21H,4-7,12-15,17H2,1-3H3,(H,33,38)(H4,29,30,31,34,35)

InChIKey

SPTBIJLJJBZGDY-UHFFFAOYSA-N

Smiles

n1c(c2nc(CN(c3ccc(C(N[C@@H](C(=O)OCCCC)CCC(=O)OCCCC)=O)cc3)C)cnc2nc1N)N