Metabolite Bosentan metabolite Ro 48-5033
- Name
- Bosentan metabolite Ro 48-5033
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- VZ7YNJ87XH
- CAS number
- Not Available
- Weight
- Average: 567.613
Monoisotopic: 567.178768997 - Chemical Formula
- C27H29N5O7S
- InChI Key
- FAJQMBCLPZWTQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)
- IUPAC Name
- 4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide
- SMILES
- COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1
- Reactions
- Bosentan Bosentan metabolite Ro 48-5033
- Bosentan metabolite Ro 48-5033 Bosentan metabolite Ro 64-1056
- Bosentan Bosentan metabolite Ro 48-5033
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.27788 predictedDeepCCS 1.0 (2019) [M+H]+ 215.67343 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.58597 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0253252
- ChemSpider
- 4932189
- ChEMBL
- CHEMBL3901721
- ZINC
- ZINC000072131388
- Predicted Properties
Property Value Source Water Solubility 0.0585 mg/mL ALOGPS logP 2.87 ALOGPS logP 3.68 Chemaxon logS -4 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 3 Chemaxon Polar Surface Area 165.88 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 168.43 m3·mol-1 Chemaxon Polarizability 58.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon