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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C22H23F4N5OS.2C4H6O6.3H2O
Molecular Weight 1317.239
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GSK-598809 L-TARTRATE SESQUIHYDRATE

SMILES

O.O.O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12C[C@@]1(CN(CCCSC3=NN=C(N3C)C4=C(C)N=CO4)C2)C5=C(F)C=C(C=C5)C(F)(F)F.[H][C@@]67C[C@@]6(CN(CCCSC8=NN=C(N8C)C9=C(C)N=CO9)C7)C%10=C(F)C=C(C=C%10)C(F)(F)F

InChI

InChIKey=ZSQRMUCJNSWJPL-AAMGSAFESA-N
InChI=1S/2C22H23F4N5OS.2C4H6O6.3H2O/c2*1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26;2*5-1(3(7)8)2(6)4(9)10;;;/h2*4-5,8,12,15H,3,6-7,9-11H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t2*15-,21-;2*1-,2-;;;/m0011.../s1

HIDE SMILES / InChI

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 C4H6O6
Molecular Weight 150.0868
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C22H23F4N5OS
Molecular Weight 481.51
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Jul 05 23:38:53 UTC 2023
Edited
by admin
on Wed Jul 05 23:38:53 UTC 2023
Record UNII
015F06XTHY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GSK-598809 L-TARTRATE SESQUIHYDRATE
Common Name English
3-AZABICYCLO(3.1.0)HEXANE, 1-(2-FLUORO-4-(TRIFLUOROMETHYL)PHENYL)-3-(3-((4-METHYL-5-(4-METHYL-5-OXAZOLYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)PROPYL)-, (1S,5R)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE, HYDRATE (2:2:3)
Common Name English
Code System Code Type Description
FDA UNII
015F06XTHY
Created by admin on Wed Jul 05 23:38:53 UTC 2023 , Edited by admin on Wed Jul 05 23:38:53 UTC 2023
PRIMARY
PUBCHEM
131634699
Created by admin on Wed Jul 05 23:38:53 UTC 2023 , Edited by admin on Wed Jul 05 23:38:53 UTC 2023
PRIMARY
CAS
1008521-09-2
Created by admin on Wed Jul 05 23:38:53 UTC 2023 , Edited by admin on Wed Jul 05 23:38:53 UTC 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY