U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H26N6O7
Molecular Weight 462.4564
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ABACAVIR 5'-.BETA.-D-GLUCURONIDE

SMILES

NC1=NC2=C(N=CN2[C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(NC5CC5)=N1

InChI

InChIKey=WGTDUQBKKUUVMK-OLMRCODSSA-N
InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H26N6O7
Molecular Weight 462.4564
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:50:59 UTC 2023
Edited
by admin
on Sat Dec 16 10:50:59 UTC 2023
Record UNII
2630IZQ0I0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ABACAVIR 5'-.BETA.-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, ((1S,4R)-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTEN-1-YL)METHYL
Systematic Name English
((1S,4R)-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTEN-1-YL)METHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
361W94
Common Name English
Code System Code Type Description
CAS
384329-76-4
Created by admin on Sat Dec 16 10:50:59 UTC 2023 , Edited by admin on Sat Dec 16 10:50:59 UTC 2023
PRIMARY
PUBCHEM
29969962
Created by admin on Sat Dec 16 10:50:59 UTC 2023 , Edited by admin on Sat Dec 16 10:50:59 UTC 2023
PRIMARY
FDA UNII
2630IZQ0I0
Created by admin on Sat Dec 16 10:50:59 UTC 2023 , Edited by admin on Sat Dec 16 10:50:59 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
MAJOR
URINE