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Dapagliflozin-D5

CAT: 0572-TRC-D185372-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D185372-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1204219-80-6
Synonyms
(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol-D5; BMS 512148-D5
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
ClC(C=CC([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C2)=C2CC3=CC=C(OC([2H])([2H])C([2H])([2H])[2H])C=C3
Molecular Formula
C21H20D5ClO6
Molecular Weight
413.9
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(1S)-1,5-Anhydro-1-(4-chloro-3-((4-((~2~H_5_)ethyloxy)phenyl)methyl)phenyl)-D-glucitol
CAS Number1204219-80-6
PubChem CID45101349
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC21H25ClO6
Molecular Weight413.9
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
[2H]C([2H])([2H])C([2H])([2H])OC1=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/i1D3,2D2
InChIKey
JVHXJTBJCFBINQ-CAXKFZQOSA-N
Chemical Structure
2D Structure
2D structure of (1S)-1,5-Anhydro-1-(4-chloro-3-((4-((~2~H_5_)ethyloxy)phenyl)methyl)phenyl)-D-glucitol
CAS: 1204219-80-6
CID: 45101349
Formula: C21H25ClO6
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.9
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass413.1653499
Monoisotopic Mass413.1653499
Topological Polar Surface Area99.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity472
Isotope Atom Count5
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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