Thr(4)-gly(7)-oxytocin
[CAS# 60786-59-6]

Identification

• Name: Thr(4)-gly(7)-oxytocin
• Synonyms: (2S)-N-[(1R)-2-[[2-[[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Sulfanylmethyl)Ethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Thioxo-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[[2-[[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-1-(Mercaptomethyl)-2-Oxoethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-Amino-1-Oxo-3-Thioxopropyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[[2-[[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-1-(Mercaptomethyl)Ethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Thioxo-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Succinamide
• Molecular Formula: C₃₉H₆₁N₁₁O₁₂S₂
• Molecular Weight: 940.10
• CAS Registry Number: 60786-59-6
• SMILES: [C@H](C(NCC(=O)N)=O)(NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)C=S)=O)CC1=CC=C(O)C=C1)=O)[C@H](CC)C)=O)[C@@H](C)O)=O)CC(=O)N)=O)CS)=O)=O)CC(C)C
• InChI: 1S/C39H61N11O12S2/c1-6-19(4)31(49-37(60)25(46-33(56)23(40)16-63)12-21-7-9-22(52)10-8-21)38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(17-64)35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54/h7-10,16,18-20,23-27,31-32,51-52,64H,6,11-15,17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)/t19-,20+,23-,24-,25-,26-,27-,31-,32-/m0/s1
• InChIKey: SJRRTEZQOSELMP-IKNHWLCZSA-N

Properties

• Density: 1.332g/cm³ (Cal.)