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Racfty720 Phosphate

CAT: 1299-RG-A261916-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A261916-02Size:25 mg
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CAS Number
402615-91-2
Synonyms
2-amino-2- (hydroxymethyl) -4- (4-octylphenyl) butyl dihydrogen phosphate
Molecular Formula
C19H34NO5P
Molecular Weight
387.46
Target Alternative Name
Fingolimod
Product Name Synonym
2-amino-2- (hydroxymethyl) -4- (4-octylphenyl) butyl dihydrogen phosphate

Chemical Information

Fingolimod phosphate

Fingolimod phosphate is a primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. It has a role as an antineoplastic agent, an immunosuppressive agent and a sphingosine-1-phosphate receptor agonist. It is a primary alcohol, a monoalkyl phosphate and a primary amino compound. It is functionally related to a fingolimod.

CAS Number402615-91-2
PubChem CID9908268
IUPAC Name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Molecular FormulaC19H34NO5P
Molecular Weight387.5
XLogP0.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count26
Formal Charge0
Complexity409
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N
InChI
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)
InChIKey
LRFKWQGGENFBFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fingolimod phosphate
CAS: 402615-91-2
CID: 9908268
Formula: C19H34NO5P
MW: 387.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.5
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass387.21746018
Monoisotopic Mass387.21746018
Topological Polar Surface Area113 Ų
Heavy Atom Count26
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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