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Fingolimod

CAT: 0127-BUP17279-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17279-01Size:25 mg
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CAS Number
162359-55-9
Synonyms
FTY-720A, FTY-720
Purity
=98%
Smiles
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1

Chemical Information

Fingolimod

Fingolimod is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an antineoplastic agent, an immunosuppressive agent, a prodrug, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).

CAS Number162359-55-9
PubChem CID107970
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular FormulaC19H33NO2
Molecular Weight307.5
XLogP4.2
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Heavy Atom Count22
Formal Charge0
Complexity258
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fingolimod
CAS: 162359-55-9
CID: 107970
Formula: C19H33NO2
MW: 307.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Exact Mass307.251129295
Monoisotopic Mass307.251129295
Topological Polar Surface Area66.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity258
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3602397-01Fingolimod
CS-O-02993Fingolimod-d4
HY-11063R-01Fingolimod (Standard)
461636Ortho-Fingolimod
MBS384766-01FTY720 (Fingolimod)
TRC-F805000-50MGFingolimod Hydrochloride
TRC-F151010-500MGFingolimod Phosphate
A17798-5000Fingolimod 5g
A17798-500Fingolimod 500mg

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