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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H33ClO13
Molecular Weight 613.007
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PF-06685948

SMILES

CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C1

InChI

InChIKey=KFRDLOWUHLQEAX-GCGVPRHFSA-N
InChI=1S/C28H33ClO13/c1-2-38-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)29)28-24(21(34)23(35)27(11-30,42-28)12-39-28)41-26-20(33)18(31)19(32)22(40-26)25(36)37/h3-8,10,18-24,26,30-35H,2,9,11-12H2,1H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27-,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H33ClO13
Molecular Weight 613.007
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:11:03 UTC 2023
Edited
by admin
on Thu Jul 06 20:11:03 UTC 2023
Record UNII
3G8R6SUZ3C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PF-06685948
Code English
1,6-ANHYDRO-1-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-2-O-.BETA.-D-GLUCOPYRANURONOSYL-5-C-(HYDROXYMETHYL)-.BETA.-L-IDOPYRANOSE
Systematic Name English
ERTUGLIFLOZIN METABOLITE M5A
Common Name English
.BETA.-L-IDOPYRANOSE, 1,6-ANHYDRO-1-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-2-O-.BETA.-D-GLUCOPYRANURONOSYL-5-C-(HYDROXYMETHYL)-
Systematic Name English
ERTUGLIFLOZIN-2-O-.BETA.-GLUCURONIDE
Common Name English
ERTUGLIFLOZIN-2-O-GLUCURONIDE
Common Name English
Code System Code Type Description
PUBCHEM
118753360
Created by admin on Thu Jul 06 20:11:03 UTC 2023 , Edited by admin on Thu Jul 06 20:11:03 UTC 2023
PRIMARY
CAS
1500090-84-5
Created by admin on Thu Jul 06 20:11:03 UTC 2023 , Edited by admin on Thu Jul 06 20:11:03 UTC 2023
PRIMARY
FDA UNII
3G8R6SUZ3C
Created by admin on Thu Jul 06 20:11:03 UTC 2023 , Edited by admin on Thu Jul 06 20:11:03 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
(PLASMA CIRCULATION) 12.2%, (URINE) 5.7%, (FECES) N.D.%, AFTER ADMINISTRATION OF A SINGLE 25-MG (100 MICROCURIE) ORAL DOSE OF (14C)-ERTUGLIFLOZIN (N=6, ALL MALE)
IN-VIVO
PLASMA; URINE