Treprostinil sodium - 10mM in DMSO , CAS No.289480-64-4

CAS: 289480-64-4 Cat. No.: T423015 Formula: C₂₃H₃₃NaO₅ Molecular Weight: 412.49 EC Number: 695-793-9 PubChem CID: 23663413

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL61996 | Trepulmix (TN) | Viveta | Treprostinil monosodium salt | AKOS030524396 | BW-15AU | sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate | N-Phenyl-.beta.-amino-napht

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Treprostinil sodium Treprostinil sodium (UT-15, Remodulin, Orenitram, Tyvaso, Trevyent) is a potent agonist of DP1 , EP2 and IP receptors with Ki 4.4 nM, 3.6 nM and 32 nM, respectively.

Targets

EP2 (Cell-free assay); DP1 (Cell-free assay); IP (Cell-free assay) 3.6 nM(Ki); 4.4 nM(Ki); 32 nM(Ki)

Specifications

Synonyms

SCHEMBL61996 | Trepulmix (TN) | Viveta | Treprostinil monosodium salt | AKOS030524396 | BW-15AU | sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate | N-Phenyl-.beta.-amino-napht

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Treprostinil sodium (UT-15, Remodulin, Orenitram, Tyvaso, Trevyent) is a potent agonist of DP1, EP2 and IP receptors with Ki 4.4 nM, 3.6 nM and 32 nM, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

ALogP

4.526

HBD Count

2

Rotatable Bond

11

Names and Identifiers

Pubchem Sid

528772033

Canonical Smiles

CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

IUPAC Name

sodium;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

InChIKey

IQKAWAUTOKVMLE-ZSESPEEFSA-M

INCHI

1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1

Isomeric SMILES

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

PubChem CID

23663413

Molecular Weight

412.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Tetralins Alkyl aryl ethers Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxyacetate - Tetralin - Alkyl aryl ether - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 82
• DMSO(mM) Max Solubility: 198.7926980048
• Water(mg / mL) Max Solubility: 82
• Water(mM) Max Solubility: 198.7926980048
• Molecular Weight: 412.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 412.223 Da
• Monoisotopic Mass: 412.223 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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