Metabolite m-hydroxybropirimine

Name
m-hydroxybropirimine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.097
Monoisotopic: 280.97999
Chemical Formula
C10H8BrN3O2
InChI Key
CUDNQOMFBZIEEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(15)4-5/h1-4,15H,(H3,12,13,14,16)
IUPAC Name
5-bromo-6-(3-hydroxyphenyl)-2-imino-1,2-dihydropyrimidin-4-ol
SMILES
OC1=CC(=CC=C1)C1=C(Br)C(O)=NC(=N)N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-dc89b1a936e9bb660f5d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-346b3a6f9689d2dc9757
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-06a835e670887eea1731
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-0890000000-ed5c02e6de2b1361dde9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004u-0390000000-965b3387615e83d068b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9540000000-b3eb65f0ce8e2f5c4d8d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.99236
predicted
DeepCCS 1.0 (2019)
[M+H]+152.35036
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.4435
predicted
DeepCCS 1.0 (2019)
ChemSpider
4881519
ChEMBL
CHEMBL59312
ZINC
ZINC000029551892
Predicted Properties
PropertyValueSource
Water Solubility0.0958 mg/mLALOGPS
logP1.58ALOGPS
logP-0.12Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-0.54Chemaxon
pKa (Strongest Basic)19.74Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area88.7 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity74.24 m3·mol-1Chemaxon
Polarizability23.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon