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Substance Name: Oxytocin, 1-desaminopenicillamyl-thr(4)-
RN: 60769-46-2
InChIKey: JJMKMIOJYPTECZ-QYUOUNJVSA-N

Note

  • An oxytocin antagonist.

Molecular Formula

  • C44-H68-N10-O12-S2

Molecular Weight

  • 993.2112
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 1-desaminopenicillamyl-thr(4)-

Synonyms

  • 1-Deaminopenicillamyl-4-thr-oxytocin
  • dPTOT
  • Oxytocin, 1-desaminopenicillamyl-threonyl(4)-

Systematic Name

  • Oxytocin, 1-(3-mercapto-3-methylbutanoic acid)-4-L-threonine-

Registry Numbers

CAS Registry Number

  • 60769-46-2

System Generated Number

  • 0060769462

Structure Descriptors

InChI

1S/C44H68N10O12S2/c1-8-23(4)35-41(64)53-36(24(5)55)42(65)50-29(18-32(45)57)38(61)51-30(43(66)54-15-9-10-31(54)40(63)49-27(16-22(2)3)37(60)47-20-33(46)58)21-67-68-44(6,7)19-34(59)48-28(39(62)52-35)17-25-11-13-26(56)14-12-25/h11-14,22-24,27-31,35-36,55-56H,8-10,15-21H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,63)(H,50,65)(H,51,61)(H,52,62)(H,53,64)/t23-,24+,27-,28-,29-,30-,31-,35-,36-/m0/s1

InChIKey

JJMKMIOJYPTECZ-QYUOUNJVSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N