Atosiban acetate - ≥98% , CAS No.914453-95-5

CAS: 914453-95-5 Cat. No.: A294938 Molecular Weight: 1054.24 PubChem CID: 87665603

GRADE & PURITY ≥98%

Synonyms

Atosiban acetate (90779-69-4 free base) | EX-A7437 | Q27237053 | GLYCINAMIDE, O-ETHYL-N-(3-MERCAPTO-1-OXOPROPYL)-D-TYROSYL-L-ISOLEUCYL-L-THREONYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-ORNITHYL-, CYCLIC (1->5)-DISULFIDE, MONOACETATE (SALT) | 0P5DNO7CEF | At

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Application

Atosiban has been used:

as an oxytocin receptor antagonist

in the calcium mobilization assay for Z factor determination in uterine myometrium (UT-myo cells) and as a therapeutic agent to inhibit preterm labor

to inhibit the activation of oxytocin-receptor-expressing neurons in the parabrachial nucleus of mice (OxtrPBN)

Specifications

Synonyms

Atosiban acetate (90779-69-4 free base) | EX-A7437 | Q27237053 | GLYCINAMIDE, O-ETHYL-N-(3-MERCAPTO-1-OXOPROPYL)-D-TYROSYL-L-ISOLEUCYL-L-THREONYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-ORNITHYL-, CYCLIC (1->5)-DISULFIDE, MONOACETATE (SALT) | 0P5DNO7CEF | At

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Atosiban efficiently prevent preterm uterine contractions without any major cardiovascular, pulmonary or central nervous system side effects. It has potential to treat preterm labour. Atosiban is a peptide oxytocin receptor antagonist.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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.CC(=O)O
• IUPAC Name: acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• InChIKey: SVDWBHHCPXTODI-QIWYXCRTSA-N
• INCHI: 1S/C43H67N11O12S2.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O.CC(=O)O
• PubChem CID: 87665603
• Molecular Weight: 1054.24

Chemical and Physical Properties

• Solubility: ≥30 mg/mL in EtOH; ≥32.7 mg/mL in H2O; ≥59.6 mg/mL in DMSO
• Sensitivity: light sensitive
• Melt Point(°C): >160° C (dec.)
• Molecular Weight: 1054.200 g/mol
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 18
• Exact Mass: 1053.46 Da
• Monoisotopic Mass: 1053.46 Da
• Topological Polar Surface Area: 454.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 1810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3