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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22Br2N6O10S
Molecular Weight 722.317
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-((5-(4-BROMOPHENYL)-6-(2-(5-BROMOPYRIMIDIN-2-YL)OXYETHOXY)PYRIMIDIN-4-YL)SULFAMOYLAMINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](NS(=O)(=O)NC2=C(C3=CC=C(Br)C=C3)C(OCCOC4=NC=C(Br)C=N4)=NC=N2)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=XDXDAMUBLZCGSZ-SAGLZJIZSA-N
InChI=1S/C22H22Br2N6O10S/c23-11-3-1-10(2-4-11)13-18(27-9-28-19(13)38-5-6-39-22-25-7-12(24)8-26-22)29-41(36,37)30-20-16(33)14(31)15(32)17(40-20)21(34)35/h1-4,7-9,14-17,20,30-33H,5-6H2,(H,34,35)(H,27,28,29)/t14-,15-,16+,17-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H22Br2N6O10S
Molecular Weight 722.317
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 01:43:50 GMT 2025
Edited
by admin
on Wed Apr 02 01:43:50 GMT 2025
Record UNII
WGC4HS91NY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-((5-(4-BROMOPHENYL)-6-(2-(5-BROMOPYRIMIDIN-2-YL)OXYETHOXY)PYRIMIDIN-4-YL)SULFAMOYLAMINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
MACITENTAN METABOLITE M1
Preferred Name English
Code System Code Type Description
PUBCHEM
138455029
Created by admin on Wed Apr 02 01:43:50 GMT 2025 , Edited by admin on Wed Apr 02 01:43:50 GMT 2025
PRIMARY
CAS
2171380-89-3
Created by admin on Wed Apr 02 01:43:50 GMT 2025 , Edited by admin on Wed Apr 02 01:43:50 GMT 2025
PRIMARY
FDA UNII
WGC4HS91NY
Created by admin on Wed Apr 02 01:43:50 GMT 2025 , Edited by admin on Wed Apr 02 01:43:50 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE