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Substance Name: Oxytocin, 4-fluoro-phe(2)-
RN: 13018-67-2
InChIKey: DSHGMHGNKYMDIK-OMTOYRQASA-N

Molecular Weight

  • 1009.19
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 4-fluoro-phe(2)-

Synonyms

  • 2-(p-Fluoro-phe)-oxytocin
  • Oxytocin, p-fluorophenylalanine(2)-

Systematic Name

  • Oxytocin, 2-(4-fluoro-L-phenylalanine)-

Registry Numbers

CAS Registry Number

  • 13018-67-2

System Generated Number

  • 0013018672

Structure Descriptors

InChI

1S/C43H65FN12O11S2/c1-5-22(4)35-42(66)50-26(12-13-32(46)57)38(62)52-29(17-33(47)58)39(63)54-30(20-69-68-19-25(45)36(60)51-28(40(64)55-35)16-23-8-10-24(44)11-9-23)43(67)56-14-6-7-31(56)41(65)53-27(15-21(2)3)37(61)49-18-34(48)59/h8-11,21-22,25-31,35H,5-7,12-20,45H2,1-4H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,66)(H,51,60)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1

InChIKey

DSHGMHGNKYMDIK-OMTOYRQASA-N

Smiles

N1([C@@H](CCC1)C(=O)N[C@H](C(NCC(N)=O)=O)CC(C)C)C([C@@H]1CSSC[C@H](N)C(=O)N[C@H](C(N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N1)=O)CC(N)=O)=O)Cc1ccc(F)cc1)=O