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Substance Name: XB 513
RN: 140941-86-2
InChIKey: JQTJGLURUUNKCA-UHFFFAOYSA-N

Molecular Formula

  • C29-H37-N5-O6-S

Molecular Weight

  • 583.706
 
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Names and Synonyms

Name of Substance

  • XB 513

Synonyms

  • 2-Amino-1,4-dihydro-4-(2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butylsulfinyl)phenyl)-6-methyl-5-nitro-3-pyridinecarboxylic acid methyl ester
  • XB-513

Systematic Name

  • 3-Pyridinecarboxylic acid, 2-amino-1,4-dihydro-4-(2-((4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)sulfinyl)phenyl)-6-methyl-5-nitro-, methyl ester

Registry Numbers

CAS Registry Number

  • 140941-86-2

System Generated Number

  • 0140941862

Structure Descriptors

InChI

1S/C29H37N5O6S/c1-20-27(34(36)37)25(26(28(30)31-20)29(35)40-3)21-10-4-7-13-24(21)41(38)19-9-8-14-32-15-17-33(18-16-32)22-11-5-6-12-23(22)39-2/h4-7,10-13,25,31H,8-9,14-19,30H2,1-3H3

InChIKey

JQTJGLURUUNKCA-UHFFFAOYSA-N

Smiles

N1C(=C([C@@H](C(=C1N)C(=O)OC)c1c(cccc1)[S@@](=O)CCCCN1CCN(CC1)c1c(cccc1)OC)[N+]([O-])=O)C