DAPAGLIFLOZIN 2,3-BUTANEDIOL MONOHYDRATE

Details

Stereochemistry	MIXED
Molecular Formula	C21H25ClO6.C4H10O2.H2O
Molecular Weight	517.009
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DAPAGLIFLOZIN 2,3-BUTANEDIOL MONOHYDRATE

Structure Search

SMILES

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

InChI

InChIKey=TZXPFYAUQDYEQT-KWQAYMRWSA-N

InChI=1S/C21H25ClO6.C4H10O2.H2O/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;1-3(5)4(2)6;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-6H,1-2H3;1H2/t17-,18-,19+,20-,21+;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	C21H25ClO6
Molecular Weight	408.873
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C4H10O2
Molecular Weight	90.121
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	0 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:39:53 UTC 2023` Edited by `admin` on `Sat Dec 16 13:39:53 UTC 2023`
Record UNII	U289305BKG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DAPAGLIFLOZIN 2,3-BUTANEDIOL MONOHYDRATE

Common Name

English

D-GLUCITOL, 1,5-ANHYDRO-1-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-, (1S)-, 2,3-BUTANEDIOL, HYDRATE (1:1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

U289305BKG

Created by admin on Sat Dec 16 13:39:53 UTC 2023 , Edited by admin on Sat Dec 16 13:39:53 UTC 2023

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PUBCHEM

135390870

Created by admin on Sat Dec 16 13:39:53 UTC 2023 , Edited by admin on Sat Dec 16 13:39:53 UTC 2023

PRIMARY

CAS

2040305-03-9

Created by admin on Sat Dec 16 13:39:53 UTC 2023 , Edited by admin on Sat Dec 16 13:39:53 UTC 2023

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DAPAGLIFLOZIN

ANHYDROUS->SOLVATE