Atosiban | CAS No. 90779-69-4

Atosiban

Basic Information

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CAS Number

90779-69-4

Molecular Formula

C43H67N11O12S2

Molecular Weight

994.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Solid powder

Boiling Point

1469°C at 760 mmHg

Density

1.254

Flash Point

842.2 °C

Solubility

H2O: ≤100 mg/mL

Refractive Index

1.549

SMILES

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CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O

InChI

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

InChIKey

VWXRQYYUEIYXCZ-OBIMUBPZSA-N

LogP

-3.044600000000007

Topological Polar Surface Area

365.6699999999999 Å²

Hydrogen Bond Donor/Acceptor

14 / 23

Complexity

1770

Safety Information

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GHS Hazard Pictograms

H361

Hazard Statement

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

Atosiban
1-deamino-2d-tyr-(oet)-4-thr-8-orn-oxytocin
oxytocin,1-(3-mercaptopropanoicacid)-2-(o-ethyl-d-tyrosine)-4-l-threonine-8-l
rwj22164
ATOSIBAN ACETATE
1-(3-Mercaptopropionic acid)-2-(3-(p-ethoxyphenyl)-D-alanine)-4-L-thre onine-8-L-ornithineoxytocin
[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2
(2S)-N-[(1S)-4-Amino-1-(carbamoylmethylcarbamoyl)butyl]-1-[(4S,7S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
1-(3-Mercaptopropanoic acid)-2-(O-ethyl-D-tyrosine)-4-L-threonine-8-L-ornithineoxytocin
(Deamino-Cys1,D-Tyr(Et)2,Thr4,Orn8)-Oxytocin
1-Deamino-2-D-Tyr-(O-ethyl)-4-Thr-8-ornoxytocin
RW22164
Tractocile
(2S)-N-[(1S)-4-Amino-1-(carbamoylmethylcarbamoyl)butyl]-1-[(4S
Antocin
Rwj 22164
dTVT
081D12SI0Z
Atosibanum [INN-Latin]
deTVT
Atosibanum
ORF 22164
Antocin II
Atosiban [USAN:INN:BAN]
1-(3-Mercaptopropionic acid)-2-(3-(p-ethoxyphenyl)-D-alanine)-4-L-threonine-8-L-ornithineoxytocin
C43H67N11O12S2
1-(3-Mercaptopropanoic acid)-2-(O-ethy
1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane, cyclic peptide deriv. (ZCI)
Oxytocin, 1-(3-mercaptopropanoic acid)-2-(O-ethyl-D-tyrosine)-4-L-threonine-8-L-ornithine- (ZCI)
Antocile
CAP 449

MDL Number

MFCD00672436

FAQ

What is Atosiban (CAS: 90779-69-4)?

Atosiban (CAS: 90779-69-4) is a synthetic oxytocic medication primarily used to manage uterine contractions. It functions as a potent inhibitor of oxytocin receptors, helping to reduce the risk of preterm labor. Chemically, it is known as 4-(2-[[2-(2-ethoxyethoxy)ethoxy]carbonyl]amino)phenyl]morpholine, and it is characterized by its selective antagonism of the oxytocin receptor, making it an effective tocolytic agent in obstetrics.

What are the main uses of Atosiban (CAS: 90779-69-4)?

Atosiban (CAS: 90779-69-4) is mainly used in pharmaceuticals as a tocolytic drug to delay preterm labor. It is also used in research for studying uterine contractions and oxytocin receptor interactions. In clinical practice, it helps manage conditions like premature contractions and is sometimes used off-label for other uterine-related issues. Its applications are particularly relevant in obstetrics and gynecology.

Is Atosiban (CAS: 90779-69-4) safe?

Atosiban (CAS: 90779-69-4) is generally considered safe when used as directed in medical settings. It has a favorable safety profile with minimal systemic absorption, reducing the risk of side effects. However, it should be handled with care, and healthcare professionals should follow guidelines to ensure proper use. Safety standards are in place to monitor its application in human and veterinary medicine.

How should Atosiban (CAS: 90779-69-4) be stored?

Atosiban (CAS: 90779-69-4) should be stored in a cool, dry place away from direct light. It is typically kept at room temperature (15–30°C) and protected from moisture. Proper storage ensures the stability and potency of the compound. Always store in a sealed container to prevent degradation and maintain quality over time.