6-aza uridine 5'-monophosphate
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Identification
- Generic Name
- 6-aza uridine 5'-monophosphate
- DrugBank Accession Number
- DB03718
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 325.1693
Monoisotopic: 325.031115509 - Chemical Formula
- C8H12N3O9P
- Synonyms
- 6-Aza-UMP
- 6-Aza-Uridine Monophosphate
- 6-Azauridine-5'-monophosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- 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
- Glycosylamines / Monosaccharide phosphates / Monoalkyl phosphates / 1,2,4-triazines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Lactams / 1,2-diols / Oxacyclic compounds show 5 more
- Substituents
- 1,2,4-triazine / 1,2-diol / Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Lactam show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 2018-19-1
- InChI Key
- LRVZOSYMNMNQFR-SHUUEZRQSA-N
- InChI
- InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@@]1(O)[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1N=CC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 150959
- PubChem Substance
- 46504786
- ChemSpider
- 133055
- BindingDB
- 21340
- ChEMBL
- CHEMBL463480
- ZINC
- ZINC000012503861
- PDBe Ligand
- UP6
- PDB Entries
- 1dvj / 1kly / 1km0 / 1km1 / 1km2 / 1km3 / 1km5 / 1los / 2guu / 3g24 … show 13 more
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 logP -2.5 Chemaxon pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 178.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 61.49 m3·mol-1 Chemaxon Polarizability 25.8 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption - 0.7696 Blood Brain Barrier + 0.726 Caco-2 permeable - 0.7695 P-glycoprotein substrate Non-substrate 0.7136 P-glycoprotein inhibitor I Non-inhibitor 0.8705 P-glycoprotein inhibitor II Non-inhibitor 0.9891 Renal organic cation transporter Non-inhibitor 0.9491 CYP450 2C9 substrate Non-substrate 0.6816 CYP450 2D6 substrate Non-substrate 0.8512 CYP450 3A4 substrate Non-substrate 0.5478 CYP450 1A2 substrate Non-inhibitor 0.8668 CYP450 2C9 inhibitor Non-inhibitor 0.8943 CYP450 2D6 inhibitor Non-inhibitor 0.9123 CYP450 2C19 inhibitor Non-inhibitor 0.8796 CYP450 3A4 inhibitor Non-inhibitor 0.8875 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9723 Ames test Non AMES toxic 0.801 Carcinogenicity Non-carcinogens 0.8956 Biodegradation Not ready biodegradable 0.5083 Rat acute toxicity 2.1314 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9557 hERG inhibition (predictor II) Non-inhibitor 0.8358
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01r2-9521000000-386913a89a5118855135 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0369000000-c0277554c94e51706acc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-5090000000-901a1264f2287dd2f162 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-8ff0888bef5ea2cb21a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9020000000-e3c820e80ae8c721fc96 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2900000000-d61a9a7b4338ee038b15 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9500000000-a9a29e8b584819d9095c 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]- 150.91002 predictedDeepCCS 1.0 (2019) [M+H]+ 153.30559 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.29465 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52