Cas no 26995-91-5 (Oxytocin,4-L-threonine- (8CI,9CI))

Oxytocin,4-L-threonine- (8CI,9CI) structure
26995-91-5 structure
Product Name:Oxytocin,4-L-threonine- (8CI,9CI)
CAS No:26995-91-5
MF:C42H65N11O12S2
MW:980.16200709343
CID:250501
PubChem ID:73759969
Update Time:2025-04-19

Oxytocin,4-L-threonine- (8CI,9CI) Chemical and Physical Properties

Names and Identifiers

    • Oxytocin,4-L-threonine- (8CI,9CI)
    • UROFOLLITROPIN, INJ.
    • 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane, cyclic peptide deriv.
    • (2R)-1-[(4S,7S,10S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
    • Oxytocin, 4-L-threonine-
    • 1,2-Dithia-5,8,11,14,17-penaazacycloeicosane, cyclic peptide deriv.
    • (4-Threonine)oxytocin
    • (2R)-1-[(4S, 7S, 10S, 16R, 19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6, 9, 12, 15, 18-pentaoxo-1, 2-dithia-5, 8, 11, 14, 17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
    • 26995-91-5
    • 4-(L-Threonine)oxytocin
    • Inchi： 1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)/t21-,22+,25-,26-,27-,28+,29-,30-,33?,34+/m1/s1
    • InChI Key： ZDRRIRUAESZNIH-JLSAMJFVSA-N
    • SMILES： S1C[C@H](C(N2CCC[C@@H]2C(N[C@@H](C(NCC(N)=O)=O)CC(C)C)=O)=O)NC([C@H](CC(N)=O)NC([C@H]([C@H](C)O)NC(C([C@H](C)CC)NC([C@@H](CC2C=CC(=CC=2)O)NC([C@@H](CS1)N)=O)=O)=O)=O)=O

Computed Properties

  • Exact Mass: 979.42555890g/mol
  • Monoisotopic Mass: 979.42555890g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 23
  • Heavy Atom Count: 67
  • Rotatable Bond Count: 18
  • Complexity: 1790
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.5
  • Topological Polar Surface Area: 427?2

Experimental Properties

  • Density: 1.271±0.06 g/cm3 (20 oC 760 Torr),
  • Solubility: Slightly soluble (4 g/l) (25 o C),

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