Carboxylic PRPP
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Identification
- Generic Name
- Carboxylic PRPP
- DrugBank Accession Number
- DB03942
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.0968
Monoisotopic: 387.972550102 - Chemical Formula
- C6H15O13P3
- Synonyms
- CPRPP
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPur operon repressor Not Available Bacillus subtilis (strain 168) UXanthine phosphoribosyltransferase Not Available Escherichia coli (strain K12) UAmidophosphoribosyltransferase 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 / Cyclopentanols / Cyclitols and derivatives / 1,2-diols / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic homomonocyclic compound / Alkyl phosphate / Cyclic alcohol / Cyclitol or derivatives / Cyclopentanol / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OICBXEWBKALHHB-MOJAZDJTSA-N
- InChI
- InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
- IUPAC Name
- [({[(1S,2R,3R,4R)-2,3-dihydroxy-4-[(phosphonooxy)methyl]cyclopentyl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H][C@]1(O)[C@@]([H])(O)[C@]([H])(C[C@]1([H])COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444189
- PubChem Substance
- 46506729
- ChemSpider
- 392181
- ZINC
- ZINC000012504044
- PDBe Ligand
- PCP
- PDB Entries
- 1a95 / 1a96 / 1ecc / 1p4a / 1yte / 2i14
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 13.1 mg/mL ALOGPS logP -0.83 ALOGPS logP -3 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 1.45 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 220.51 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 66.32 m3·mol-1 Chemaxon Polarizability 28.35 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 - 0.9406 Blood Brain Barrier + 0.9145 Caco-2 permeable - 0.7289 P-glycoprotein substrate Non-substrate 0.7376 P-glycoprotein inhibitor I Non-inhibitor 0.8101 P-glycoprotein inhibitor II Non-inhibitor 0.9922 Renal organic cation transporter Non-inhibitor 0.9131 CYP450 2C9 substrate Non-substrate 0.8343 CYP450 2D6 substrate Non-substrate 0.8387 CYP450 3A4 substrate Non-substrate 0.566 CYP450 1A2 substrate Non-inhibitor 0.8909 CYP450 2C9 inhibitor Non-inhibitor 0.8869 CYP450 2D6 inhibitor Non-inhibitor 0.9163 CYP450 2C19 inhibitor Non-inhibitor 0.891 CYP450 3A4 inhibitor Non-inhibitor 0.9742 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9801 Ames test Non AMES toxic 0.7788 Carcinogenicity Non-carcinogens 0.8422 Biodegradation Ready biodegradable 0.5231 Rat acute toxicity 2.0804 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9257 hERG inhibition (predictor II) Non-inhibitor 0.8884
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004j-7924000000-fecab2d7dc3c2b114494 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-0295000000-2d91a8d6516daee5189f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-4009000000-cd75ebb9d51ccaa34c06 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0292000000-bd80420e28b92dd25f45 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9002000000-38f77314ea1b53e9451c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01u0-0920000000-494de33680be9efc4c67 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-5b9c2629eda64da62458 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]- 145.92174 predictedDeepCCS 1.0 (2019) [M+H]+ 148.31804 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.22983 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPur operon repressor
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Dna binding
- Specific Function
- Controls the transcription of the pur operon for purine biosynthetic genes, binds to the control region of the operon. DNA binding is inhibited by 5-phosphoribosyl 1-pyrophosphate.
- Gene Name
- purR
- Uniprot ID
- P37551
- Uniprot Name
- Pur operon repressor
- Molecular Weight
- 31228.72 Da
References
2. DetailsXanthine phosphoribosyltransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Xanthine phosphoribosyltransferase activity
- Specific Function
- Acts on guanine, xanthine and to a lesser extent hypoxanthine.
- Gene Name
- gpt
- Uniprot ID
- P0A9M5
- Uniprot Name
- Xanthine phosphoribosyltransferase
- Molecular Weight
- 16970.455 Da
References
3. DetailsAmidophosphoribosyltransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transferase activity, transferring glycosyl groups
- Specific Function
- Catalyzes the formation of phosphoribosylamine from phosphoribosylpyrophosphate (PRPP) and glutamine. Can also use NH(3) in place of glutamine.
- Gene Name
- purF
- Uniprot ID
- P0AG16
- Uniprot Name
- Amidophosphoribosyltransferase
- Molecular Weight
- 56487.49 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52