Metabolite Bosentan metabolite Ro 47-8634

Name

Bosentan metabolite Ro 47-8634

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N373R7N42R

CAS number

Not Available

Weight

Average: 537.587
Monoisotopic: 537.168204311

Chemical Formula

C₂₆H₂₇N₅O₆S

InChI Key

STTLKJGYAWXIPP-UHFFFAOYSA-N

InChI

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)

IUPAC Name

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(OC2=CC=CC=C2O)C(OCCO)=NC(=N1)C1=NC=CC=N1

Reactions

Bosentan

Bosentan metabolite Ro 47-8634
- Bosentan metabolite Ro 47-8634
  
  Bosentan metabolite Ro 64-1056

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000190000-5095817c96eaa2ed8e0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0100190000-abbc3b03672af29852b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0100890000-a487980fd146b8853ff3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1512930000-7e24e3b2a58a010f5fd1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5c-9702850000-40abc90f1aeeb54b4542
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052e-2738910000-387c250c54cb590f9d3b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	246.6268239	predicted	DarkChem Lite v0.1.0
[M-H]-	213.03725	predicted	DeepCCS 1.0 (2019)
[M+H]+	246.9050239	predicted	DarkChem Lite v0.1.0
[M+H]+	215.43279	predicted	DeepCCS 1.0 (2019)
[M+Na]+	246.9760239	predicted	DarkChem Lite v0.1.0
[M+Na]+	221.34532	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0251051
ChemSpider: 4932190
BindingDB: 50532572
ChEMBL: CHEMBL3956076
ZINC: ZINC000072131131

Predicted Properties

Property	Value	Source
Water Solubility	0.037 mg/mL	ALOGPS
logP	3.85	ALOGPS
logP	4.86	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.79	Chemaxon
pKa (Strongest Basic)	0.57	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	156.65 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	162.17 m³·mol^-1	Chemaxon
Polarizability	56.04 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Bosentan metabolite Ro 47-8634

Structure for Bosentan metabolite Ro 47-8634

Collision Cross Sections (CCS)