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Substance Name: ATP-gamma-4-(N-2-Chloroethyl-N-methylamino)benzylamidate
RN: 57835-10-6
InChIKey: CLFQVMWOGTYGOS-WVSUBDOOSA-N

Note

  • Reactive ATP derivative which can act as competitive inhibitor of creatine kinase.

Molecular Weight

  • 687.861
 
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Names and Synonyms

Name of Substance

  • ATP-gamma-4-(N-2-Chloroethyl-N-methylamino)benzylamidate

Synonyms

  • Adenosine triphosphate-gamma-4-(N-2-chloroethyl-N-methylamino)benzylamidate
  • ATP-4-(N-2-Chloroethyl-N-methylamino)benzylamidate
  • ATP-Cmb
  • ATP-Gcmab
  • Clratp

Systematic Name

  • Adenosine 5'-(trihydrogen diphosphate), monoanhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid

Registry Numbers

CAS Registry Number

  • 57835-10-6

System Generated Number

  • 0057835106

Structure Descriptors

InChI

1S/C20H29ClN7O12P3/c1-27(7-6-21)13-4-2-12(3-5-13)8-26-41(31,32)39-43(35,36)40-42(33,34)37-9-14-16(29)17(30)20(38-14)28-11-25-15-18(22)23-10-24-19(15)28/h2-5,10-11,14,16-17,20,29-30H,6-9H2,1H3,(H,33,34)(H,35,36)(H2,22,23,24)(H2,26,31,32)/t14-,16-,17-,20-/m1/s1

InChIKey

CLFQVMWOGTYGOS-WVSUBDOOSA-N

Smiles

O=[P@@](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc2c(N)ncnc12)(O)NCc1ccc(N(C)CCCl)cc1