4-bromo-3-hydroxy-3-methyl butyl diphosphate
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Identification
- Generic Name
- 4-bromo-3-hydroxy-3-methyl butyl diphosphate
- DrugBank Accession Number
- DB04170
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 343.003
Monoisotopic: 341.926903063 - Chemical Formula
- C5H13BrO8P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIsopentenyl-diphosphate Delta-isomerase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic pyrophosphates
- Direct Parent
- Organic pyrophosphates
- Alternative Parents
- Monoalkyl phosphates / Tertiary alcohols / Bromohydrins / Organobromides / Organic oxides / Hydrocarbon derivatives / Alkyl bromides
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Alkyl phosphate / Bromohydrin / Halohydrin / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YKAYCWPQDPILSA-RXMQYKEDSA-N
- InChI
- InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
- IUPAC Name
- ({[(3R)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- C[C@](O)(CBr)CCO[P@](O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448012
- PubChem Substance
- 46505765
- ChemSpider
- 394947
- ChEMBL
- CHEMBL361403
- PDBe Ligand
- BHI
- PDB Entries
- 1ppv / 1q54
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 10.1 mg/mL ALOGPS logP 0.01 ALOGPS logP -0.5 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 57.8 m3·mol-1 Chemaxon Polarizability 24.12 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004j-6910000000-d5965c023dbb20874324 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0509000000-976a4b2a7de55740a0a2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-43e02c07c556c2550ca3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01vk-9730000000-d012b4ef52550d48e4c5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9112000000-871be8e08c008c28e8aa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0920000000-f9ad2986a77ff46116e7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-cf5100d370b03550ae4b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.89064 predictedDeepCCS 1.0 (2019) [M+H]+ 142.28621 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.32451 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIsopentenyl-diphosphate Delta-isomerase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP).
- Gene Name
- idi
- Uniprot ID
- Q46822
- Uniprot Name
- Isopentenyl-diphosphate Delta-isomerase
- Molecular Weight
- 20508.085 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52