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CAS 960404-86-8

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Also known as: 960404-86-8, Dapagliflozin impurity 10, (2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol, (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, Hydroxy dapagliflozin, Unii-2glw9c3qq3

Molecular Formula

C₂₁H₂₅ClO₇

Molecular Weight

424.9 g/mol

InChI Key

KYDGWGYAUCJZDV-ADAARDCZSA-N

1 2D Structure

CAS 960404-86-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

2.1.2 InChI

InChI=1S/C21H25ClO7/c1-2-28-15-6-3-12(4-7-15)9-13-10-14(5-8-16(13)22)21(27)20(26)19(25)18(24)17(11-23)29-21/h3-8,10,17-20,23-27H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

2.1.3 InChI Key

KYDGWGYAUCJZDV-ADAARDCZSA-N

2.1.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)CO)O)O)O)O)Cl

2.1.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 960404-86-8

2. Dapagliflozin Impurity 10

3. (2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol

4. (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

5. Hydroxy Dapagliflozin

6. Unii-2glw9c3qq3

7. 2glw9c3qq3

8. Dapagliflozin Hydroxy Impurity

9. Schembl1713370

10. Hy-128723

11. Cs-0099821

12. D-glucose, 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-

13. 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-d-glucopyranose

14. Alpha-d-glucopyranose, 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅ClO₇
Molecular Weight	424.9 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	424.1288808 g/mol
Monoisotopic Mass	424.1288808 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	515
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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