DEMETHOXYBOSENTAN

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 Search

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 `Sat Dec 16 13:59:12 GMT 2023` Edited by `admin` on `Sat Dec 16 13:59:12 GMT 2023`
Record UNII	N373R7N42R
Record Status	`Validated (UNII)`
Record Version

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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 Sat Dec 16 13:59:12 GMT 2023 , Edited by admin on Sat Dec 16 13:59:12 GMT 2023

PRIMARY

EPA CompTox

DTXSID10423786

Created by admin on Sat Dec 16 13:59:12 GMT 2023 , Edited by admin on Sat Dec 16 13:59:12 GMT 2023

PRIMARY

CAS

253688-61-8

Created by admin on Sat Dec 16 13:59:12 GMT 2023 , Edited by admin on Sat Dec 16 13:59:12 GMT 2023

PRIMARY

FDA UNII

N373R7N42R

Created by admin on Sat Dec 16 13:59:12 GMT 2023 , Edited by admin on Sat Dec 16 13:59:12 GMT 2023

PRIMARY

Related Record Type Details


					XUL93R30K2

BOSENTAN ANHYDROUS

PARENT -> METABOLITE

Comments:

Minor metabolite.

Interaction Type:

MINOR

Qualification:

FECAL; PLASMA; URINE

Name	Property Type	Parameters
Biological Half-life	PHARMACOKINETIC	ORAL ADMINISTRATION

Tmax	PHARMACOKINETIC	ORAL ADMINISTRATION