Identification Common Name Atosiban Class Small Molecule Description Not Available Contaminant Sources STOFF IDENT Compounds
ToxCast & Tox21 Chemicals Contaminant Type Not Available Chemical Structure Synonyms Value Source (2S)-5-Amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidate Generator 1-deamino-2-Tyr(oet)-4-THR-8-orn-oxytocin MeSH (Mpa(1),D-tyr(et)2,THR(4),orn(8))oxytocin MeSH (Mpa(1)-D-tyr(et)(2)-THR(4)-orn(8))-oxytocin MeSH Atosiban MeSH
Chemical Formula C43 H67 N11 O12 S2 Average Molecular Mass 994.190 g/mol Monoisotopic Mass 993.441 g/mol CAS Registry Number 90779-69-4 IUPAC Name (2S)-5-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidic acid Traditional Name atosiban SMILES [H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC2=CC=C(OCC)C=C2)N=C(O)CCSSC[C@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C1O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCN)C(O)=NCC(O)=N)[C@@]([H])(C)CC InChI Identifier InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 InChI Key VWXRQYYUEIYXCZ-OBIMUBPZSA-N 
