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Substance Name: 3'-Bromomethotrexate
RN: 13082-83-2
UNII: I0BNZ2HZZW
InChIKey: RVHHUTDEYCUBRL-LBPRGKRZSA-N

Molecular Formula

  • C20-H21-Br-N8-O5

Molecular Weight

  • 533.3409
 
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Names and Synonyms

Results Name

  • 3'-Bromomethotrexate

Name of Substance

  • 3-Bromomethotrexate

Synonyms

  • 3'-Bromomethotrexate
  • Glutamic acid, N-(3-bromo-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
  • Monobromomethotrexate
  • NSC 98580
  • UNII-I0BNZ2HZZW

Systematic Name

  • L-Glutamic acid, N-(3-bromo-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-

Registry Numbers

CAS Registry Number

  • 13082-83-2

FDA UNII

  • I0BNZ2HZZW

System Generated Number

  • 0013082832

Structure Descriptors

InChI

1S/C20H21BrN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

InChIKey

RVHHUTDEYCUBRL-LBPRGKRZSA-N

Smiles

CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3Br)C(=O)N[C@@H](CCC(=O)O)C(=O)O