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(R) -Ozanimod hydrochloride

CAT: 0013-GTR19267241-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267241-01Size:50 mg
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Description
(R) -Ozanimod (hydrochloride) is the R-isomer of Ozanimod hydrochloride.
CAS Number
1306760-85-9
Field of Research
Pharmacology & Drug Discovery
Smiles
N (CCO) [C@H]1C=2C (=C (C=CC2) C=3N=C (ON3) C4=CC (C#N) =C (OC (C) C) C=C4) CC1.Cl
Molecular Formula
C23H25ClN4O3
Molecular Weight
440.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(R)-Ozanimod
CAS Number1306760-85-9
PubChem CID91758339
IUPAC Name5-[3-[(1R)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
Molecular FormulaC23H25ClN4O3
Molecular Weight440.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity609
SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@H](C4=CC=C3)NCCO)C#N.Cl
InChI
InChI=1S/C23H24N4O3.ClH/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;1H/t20-;/m1./s1
InChIKey
HAOOCAKHSFYDBU-VEIFNGETSA-N
Chemical Structure
2D Structure
2D structure of (R)-Ozanimod
CAS: 1306760-85-9
CID: 91758339
Formula: C23H25ClN4O3
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass440.1615184
Monoisotopic Mass440.1615184
Topological Polar Surface Area104 Ų
Heavy Atom Count31
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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