HYDROXY-DEMETHOXYBOSENTAN

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 Search

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 `Sat Dec 16 13:59:15 GMT 2023` Edited by `admin` on `Sat Dec 16 13:59:15 GMT 2023`
Record UNII	HM5MDJ6EBL
Record Status	`Validated (UNII)`
Record Version

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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 Sat Dec 16 13:59:15 GMT 2023 , Edited by admin on Sat Dec 16 13:59:15 GMT 2023

PRIMARY

CAS

253688-62-9

Created by admin on Sat Dec 16 13:59:15 GMT 2023 , Edited by admin on Sat Dec 16 13:59:15 GMT 2023

PRIMARY

EPA CompTox

DTXSID401105865

Created by admin on Sat Dec 16 13:59:15 GMT 2023 , Edited by admin on Sat Dec 16 13:59:15 GMT 2023

PRIMARY

PUBCHEM

6426757

Created by admin on Sat Dec 16 13:59:15 GMT 2023 , Edited by admin on Sat Dec 16 13:59:15 GMT 2023

PRIMARY

Related Record Type Details


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BOSENTAN ANHYDROUS

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Comments:

End point metabolite produced by CYP3A4(Major) and CYP2C9(Minor).