FTY720 (R)-Phosphate, FTY720 is a novel immune modulator that inhibits lymphocyte emigration from lymphoid organs, which prolongs allograft transplant survival in numerous models. Sphingosine kinases phosphorylate FTYS20 in vivo so that FTYS20 acts as a potent agonist at four of the five sphingosine-1-phosphate (S1P) receptors . FTY720 (R)-phosphate is one stereoisomer of FTY720-phosphate, but it is evidently not formed in vivo. FTY720 (S)-phosphate exhibits K|i|values of 2.1, 5.9, 23, and 2.2 nM for S1P1,3,4,5, respectively, while the R isomer binds with 5-130-fold lower affinity.

仕様

同義語

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

pKa

pKₐ: 1.73 (Predicted), pKₐ: 10.04 (Predicted)

名前と識別子

カノニカル・スマイル

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

IUPAC Name

[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

InChIKey

LRFKWQGGENFBFO-UHFFFAOYSA-N

INCHI

1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)

異性体SMILES

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

代替CAS番号

402616-23-3

MeSH用語

2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol monodihydrogen phosphate ester;FTY 720P;FTY-720P;FTY720 phosphate;FTY720-P;FTY720P

分子量

387.5

Reaxy-Rn

9732428

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9732428&ln=

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - 分類 Organic phosphoric acids and derivatives
    - Subclass Phosphate esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
分類	Organic phosphoric acids and derivatives
Subclass	Phosphate esters
Intermediate Tree Nodes	Not available
Direct Parent	Phosphoethanolamines
Alternative Parents	Monoalkyl phosphates Aralkylamines Benzene and substituted derivatives 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phosphoethanolamine - Monoalkyl phosphate - Aralkylamine - Monocyclic benzene moiety - Alkyl phosphate - Benzenoid - 1,2-aminoalcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Primary alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
説明	This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
External Descriptors	primary alcohol - primary amino compound - monoalkyl phosphate
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

3 D構造

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レビュー

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溶解度	Soluble in chloroform (~0.5 mg/ml).
屈折率	n20D1.54 (Predicted)
沸点（°C）	~584.2° C at 760 mmHg (Predicted)
融点（°C）	90.27° C (Predicted)
分子量	387.500 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Exact Mass	387.217 Da
Monoisotopic Mass	387.217 Da
Topological Polar Surface Area	113.000 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	409.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

FTY720 (R)-Phosphate - ≥98% , CAS No.402616-23-3

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品質書類

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概要

仕様