5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate
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Identification
- Generic Name
- 5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate
- DrugBank Accession Number
- DB04294
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.0968
Monoisotopic: 387.972550102 - Chemical Formula
- C6H15O13P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNicotinate-nucleotide pyrophosphorylase [carboxylating] Not Available Mycobacterium tuberculosis - 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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentose phosphates
- Alternative Parents
- Monosaccharide phosphates / Bisphosphonates / Monoalkyl phosphates / Phosphonic acid esters / Tetrahydrofurans / Organic phosphonic acids / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Bisphosphonate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JFMKBQDEISBIPL-KVTDHHQDSA-N
- InChI
- InChI=1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonomethyl)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(OP(O)(=O)CP(O)(O)=O)O[C@]1([H])COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448176
- PubChem Substance
- 46507418
- ChemSpider
- 395060
- ZINC
- ZINC000012504276
- PDBe Ligand
- PPC
- PDB Entries
- 1qpr / 4wml
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 18.3 mg/mL ALOGPS logP -1.1 ALOGPS logP -3.8 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 0.74 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 220.51 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 64.93 m3·mol-1 Chemaxon Polarizability 28.15 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9909 Blood Brain Barrier + 0.867 Caco-2 permeable - 0.7119 P-glycoprotein substrate Non-substrate 0.6482 P-glycoprotein inhibitor I Non-inhibitor 0.778 P-glycoprotein inhibitor II Non-inhibitor 0.9889 Renal organic cation transporter Non-inhibitor 0.9175 CYP450 2C9 substrate Non-substrate 0.8411 CYP450 2D6 substrate Non-substrate 0.8295 CYP450 3A4 substrate Non-substrate 0.5856 CYP450 1A2 substrate Non-inhibitor 0.8764 CYP450 2C9 inhibitor Non-inhibitor 0.869 CYP450 2D6 inhibitor Non-inhibitor 0.9045 CYP450 2C19 inhibitor Non-inhibitor 0.8456 CYP450 3A4 inhibitor Non-inhibitor 0.9433 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9727 Ames test Non AMES toxic 0.8045 Carcinogenicity Non-carcinogens 0.8851 Biodegradation Ready biodegradable 0.6793 Rat acute toxicity 2.1088 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9053 hERG inhibition (predictor II) Non-inhibitor 0.8803
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-9712000000-1fd183bfeb1403dc0613 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-0097000000-654d1182b81c81ec1c26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1009000000-65eddcd6f394ee89ba2a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0c2a-2595000000-ac6f6278e6bcb7ac8860 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-1900000000-dc579f8ccc1ba39d011f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6u-9400000000-367a7d9b35d156e3ce22 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-5900000000-52da5af9e7e84c336104 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]- 155.56914 predictedDeepCCS 1.0 (2019) [M+H]+ 157.9647 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.87721 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Involved in the catabolism of quinolinic acid (QA).
- Specific Function
- Nicotinate-nucleotide diphosphorylase (carboxylating) activity
- Gene Name
- nadC
- Uniprot ID
- P9WJJ7
- Uniprot Name
- Nicotinate-nucleotide pyrophosphorylase [carboxylating]
- Molecular Weight
- 29950.79 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52