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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H35F4N3O10S
Molecular Weight 717.682
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (4S)-5-((1-CYANOCYCLOPROPYL)AMINO)-2-FLUORO-2-METHYL-5-OXO-4-(((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)AMINO)PENTYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

SMILES

CC(F)(CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C[C@H](N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(C)(=O)=O)C(F)(F)F)C(=O)NC4(CC4)C#N

InChI

InChIKey=XHSMOYVDHUJUTE-XNMFSWTPSA-N
InChI=1S/C31H35F4N3O10S/c1-29(32,15-47-28-23(41)21(39)22(40)24(48-28)27(43)44)13-20(26(42)38-30(14-36)11-12-30)37-25(31(33,34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)49(2,45)46/h3-10,20-25,28,37,39-41H,11-13,15H2,1-2H3,(H,38,42)(H,43,44)/t20-,21-,22-,23+,24-,25-,28+,29?/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H35F4N3O10S
Molecular Weight 717.682
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 7 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:32:01 UTC 2023
Edited
by admin
on Thu Jul 06 21:32:01 UTC 2023
Record UNII
G5U3L6136J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(4S)-5-((1-CYANOCYCLOPROPYL)AMINO)-2-FLUORO-2-METHYL-5-OXO-4-(((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)AMINO)PENTYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
ODANACATIB METABOLITE M3
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4S)-5-((1-CYANOCYCLOPROPYL)AMINO)-2-FLUORO-2-METHYL-5-OXO-4-(((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)AMINO)PENTYL
Systematic Name English
Code System Code Type Description
FDA UNII
G5U3L6136J
Created by admin on Thu Jul 06 21:32:02 UTC 2023 , Edited by admin on Thu Jul 06 21:32:02 UTC 2023
PRIMARY
CAS
1356006-25-1
Created by admin on Thu Jul 06 21:32:02 UTC 2023 , Edited by admin on Thu Jul 06 21:32:02 UTC 2023
PRIMARY
PUBCHEM
146675096
Created by admin on Thu Jul 06 21:32:02 UTC 2023 , Edited by admin on Thu Jul 06 21:32:02 UTC 2023
PRIMARY
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