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Dapagliflozin α-isomer

CAT: 1299-RM-D021016-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D021016-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1373321-04-0
Synonyms
Dapagliflozin alfa-isomer; (2R,3R,4R,5S,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C21H25ClO6
Molecular Weight
408.87
Target Alternative Name
Dapagliflozin
Product Name Synonym
Dapagliflozin alfa-isomer; (2R,3R,4R,5S,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Dapagliflozin Impurity D
CAS Number1373321-04-0
PubChem CID73014129
IUPAC Name(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC21H25ClO6
Molecular Weight408.9
XLogP2.3
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity472
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKey
JVHXJTBJCFBINQ-YMQHIKHWSA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin Impurity D
CAS: 1373321-04-0
CID: 73014129
Formula: C21H25ClO6
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass408.1339662
Monoisotopic Mass408.1339662
Topological Polar Surface Area99.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity472
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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