Metabolite Bosentan metabolite Ro 64-1056

Name

Bosentan metabolite Ro 64-1056

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HM5MDJ6EBL

CAS number

Not Available

Weight

Average: 553.587
Monoisotopic: 553.163118933

Chemical Formula

C₂₆H₂₇N₅O₇S

InChI Key

JXXCMZWROOURSZ-UHFFFAOYSA-N

InChI

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)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000090000-8c049962ffe9521a39b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0100190000-f767f15cb12632230e15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvx-0200590000-1009490a267af4ff28fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03gi-1300940000-11a90232188dcbf97285
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p6-0200960000-b6a35107046bdd89a93f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fs-0111910000-6478b6c0b067e6d005e7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	214.03911	predicted	DeepCCS 1.0 (2019)
[M+H]+	216.43465	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.34718	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0253253
ChemSpider: 4932191
ChEMBL: CHEMBL3928609
ZINC: ZINC000072131389

Predicted Properties

Property	Value	Source
Water Solubility	0.122 mg/mL	ALOGPS
logP	2.88	ALOGPS
logP	3.6	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.78	Chemaxon
pKa (Strongest Basic)	0.57	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	176.88 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	163.95 m³·mol^-1	Chemaxon
Polarizability	56.97 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 64-1056

Structure for Bosentan metabolite Ro 64-1056

Collision Cross Sections (CCS)