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Canagliflozin Impurity 153

CAT: 1299-RM-C182853-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182853-01Size:10 mg
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CAS Number
1350190-52-1
Synonyms
(2S,3R,4S,5S,6R) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenoxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C24H25FO6S
Molecular Weight
460.52
Target Alternative Name
Canagliflozin
Product Name Synonym
(2S,3R,4S,5S,6R) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenoxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Canagliflozin Impurity 153
CAS Number1350190-52-1
PubChem CID178247443
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC24H25FO6S
Molecular Weight460.5
XLogP3.5
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity591
SMILES
CC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H25FO6S/c1-13-2-7-17(30-24-23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-5-16(25)6-4-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
OHHQAPOXBMMLJT-PFKOEMKTSA-N
Chemical Structure
2D Structure
2D structure of Canagliflozin Impurity 153
CAS: 1350190-52-1
CID: 178247443
Formula: C24H25FO6S
MW: 460.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.5
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass460.13558785
Monoisotopic Mass460.13558785
Topological Polar Surface Area128 Ų
Heavy Atom Count32
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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