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

Details

Stereochemistry ACHIRAL
Molecular Formula C26H27N5O6S
Molecular Weight 537.587
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DEMETHOXYBOSENTAN

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(OC3=CC=CC=C3O)C(OCCO)=NC(=N2)C4=NC=CC=N4

InChI

InChIKey=STTLKJGYAWXIPP-UHFFFAOYSA-N
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)

HIDE SMILES / InChI

Molecular Formula C26H27N5O6S
Molecular Weight 537.587
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 19:35:13 UTC 2023
Edited
by admin
on Thu Jul 06 19:35:13 UTC 2023
Record UNII
N373R7N42R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DEMETHOXYBOSENTAN
Common Name English
BENZENESULFONAMIDE, 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)-
Systematic Name English
4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)BENZENESULFONAMIDE
Systematic Name English
RO-47-8634
Code English
BOSENTAN METABOLITE, RO 47-8634
Common Name English
Code System Code Type Description
PUBCHEM
6426756
Created by admin on Thu Jul 06 19:35:13 UTC 2023 , Edited by admin on Thu Jul 06 19:35:13 UTC 2023
PRIMARY
EPA CompTox
DTXSID10423786
Created by admin on Thu Jul 06 19:35:13 UTC 2023 , Edited by admin on Thu Jul 06 19:35:13 UTC 2023
PRIMARY
CAS
253688-61-8
Created by admin on Thu Jul 06 19:35:13 UTC 2023 , Edited by admin on Thu Jul 06 19:35:13 UTC 2023
PRIMARY
FDA UNII
N373R7N42R
Created by admin on Thu Jul 06 19:35:13 UTC 2023 , Edited by admin on Thu Jul 06 19:35:13 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Minor metabolite.
MINOR
FECAL; PLASMA; URINE
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC ORAL ADMINISTRATION

Tmax PHARMACOKINETIC ORAL ADMINISTRATION