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Substance Name: Bromochloromethotrexate
RN: 6914-12-1
UNII: 89MS4IXM22
InChIKey: AKDWTVCYSZSYQZ-LBPRGKRZSA-N

Molecular Formula

  • C20-H20-Br-Cl-N8-O5

Molecular Weight

  • 567.786
 
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Names and Synonyms

Results Name

  • Bromochloromethotrexate

Name of Substance

  • NSC-98579

Synonyms

  • Bromochloromethotrexate
  • NSC 98579
  • UNII-89MS4IXM22

Systematic Names

  • 3'-Bromo-5'-chloromethotrexate
  • Glutamic acid, N-(3-bromo-5-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
  • L-Glutamic acid, N-(3-bromo-5-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 6914-12-1

FDA UNII

  • 89MS4IXM22

System Generated Number

  • 0006914121

Structure Descriptors

InChI

1S/C20H20BrClN8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

InChIKey

AKDWTVCYSZSYQZ-LBPRGKRZSA-N

Smiles

n1c(c2nc(CN(c3c(cc(C(N[C@H](C(=O)O)CCC(=O)O)=O)cc3Cl)Br)C)cnc2nc1N)N