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

Details

Stereochemistry ACHIRAL
Molecular Formula C26H27N5O7S
Molecular Weight 553.587
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HYDROXY-DEMETHOXYBOSENTAN

SMILES

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

InChI

InChIKey=JXXCMZWROOURSZ-UHFFFAOYSA-N
InChI=1S/C26H27N5O7S/c1-26(2,16-33)17-8-10-18(11-9-17)39(35,36)31-22-21(38-20-7-4-3-6-19(20)34)25(37-15-14-32)30-24(29-22)23-27-12-5-13-28-23/h3-13,32-34H,14-16H2,1-2H3,(H,29,30,31)

HIDE SMILES / InChI

Molecular Formula C26H27N5O7S
Molecular Weight 553.587
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 19:35:16 UTC 2023
Edited
by admin
on Thu Jul 06 19:35:16 UTC 2023
Record UNII
HM5MDJ6EBL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HYDROXY-DEMETHOXYBOSENTAN
Common Name English
RO 64-1056
Code English
4-(2-HYDROXY-1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)BENZENESULFONAMIDE
Systematic Name English
BENZENESULFONAMIDE, 4-(2-HYDROXY-1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)-
Systematic Name English
Code System Code Type Description
FDA UNII
HM5MDJ6EBL
Created by admin on Thu Jul 06 19:35:16 UTC 2023 , Edited by admin on Thu Jul 06 19:35:16 UTC 2023
PRIMARY
CAS
253688-62-9
Created by admin on Thu Jul 06 19:35:16 UTC 2023 , Edited by admin on Thu Jul 06 19:35:16 UTC 2023
PRIMARY
EPA CompTox
DTXSID401105865
Created by admin on Thu Jul 06 19:35:16 UTC 2023 , Edited by admin on Thu Jul 06 19:35:16 UTC 2023
PRIMARY
PUBCHEM
6426757
Created by admin on Thu Jul 06 19:35:16 UTC 2023 , Edited by admin on Thu Jul 06 19:35:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
End point metabolite produced by CYP3A4(Major) and CYP2C9(Minor).