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

Details

Stereochemistry ABSOLUTE
Molecular Formula C14H18FN3O9S
Molecular Weight 423.3725
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EMTRICITABINE-2'-O-GLUCURONIDE

SMILES

c1c(c(=N)nc(n1[C@]2([H])CS[C@]([H])(CO[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O3)O)O)O)O2)O)F

InChI

InChIKey=KLILDKWVMCMYID-ANAKBQEJSA-N
InChI=1S/C14H18FN3O9S/c15-4-1-18(14(24)17-11(4)16)5-3-28-6(26-5)2-25-13-9(21)7(19)8(20)10(27-13)12(22)23/h1,5-10,13,19-21H,2-3H2,(H,22,23)(H2,16,17,24)/t5-,6+,7-,8-,9+,10-,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula C14H18FN3O9S
Molecular Weight 423.3725
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 Jun 26 09:37:38 UTC 2021
Edited
by admin
on Sat Jun 26 09:37:38 UTC 2021
Record UNII
A05BWI66K0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EMTRICITABINE-2'-O-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (5-(4-AMINO-5-FLUORO-2-OXO-1(2H)-PYRIMIDINYL)-1,3-OXATHIOLAN-2-YL)METHYL, (2R-CIS)
Systematic Name English
EMTRICITABINE O-.BETA.-D-GLUCURONIDE
Common Name English
Code System Code Type Description
EPA CompTox
152128-78-4
Created by admin on Sat Jun 26 09:37:38 UTC 2021 , Edited by admin on Sat Jun 26 09:37:38 UTC 2021
PRIMARY
FDA UNII
A05BWI66K0
Created by admin on Sat Jun 26 09:37:38 UTC 2021 , Edited by admin on Sat Jun 26 09:37:38 UTC 2021
PRIMARY
CAS
152128-78-4
Created by admin on Sat Jun 26 09:37:38 UTC 2021 , Edited by admin on Sat Jun 26 09:37:38 UTC 2021
PRIMARY
PUBCHEM
10364982
Created by admin on Sat Jun 26 09:37:38 UTC 2021 , Edited by admin on Sat Jun 26 09:37:38 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
About 4% of dose
MINOR
URINE