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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-2b902fbfffd9a0ff09fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0000890000-e8adbe0cfedccb6ab05e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0l73-0000190000-0b5a516880bfb5854f2a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-0100790000-14fdbbec426cb401874d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0603-0200590000-d6aec04b12c476d77660
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0113590000-7d2d2d62149b48db2775
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.27788
predicted
DeepCCS 1.0 (2019)
[M+H]+215.67343
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.58597
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0253252
ChemSpider
4932189
ChEMBL
CHEMBL3901721
ZINC
ZINC000072131388
Predicted Properties
PropertyValueSource
Water Solubility0.0585 mg/mLALOGPS
logP2.87ALOGPS
logP3.68Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)5.78Chemaxon
pKa (Strongest Basic)0.57Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area165.88 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity168.43 m3·mol-1Chemaxon
Polarizability58.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon