6-aza uridine 5'-monophosphate

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
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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
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 12 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
logP-2.5Chemaxon
pKa (Strongest Acidic)1.23Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area178.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity61.49 m3·mol-1Chemaxon
Polarizability25.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7696
Blood Brain Barrier+0.726
Caco-2 permeable-0.7695
P-glycoprotein substrateNon-substrate0.7136
P-glycoprotein inhibitor INon-inhibitor0.8705
P-glycoprotein inhibitor IINon-inhibitor0.9891
Renal organic cation transporterNon-inhibitor0.9491
CYP450 2C9 substrateNon-substrate0.6816
CYP450 2D6 substrateNon-substrate0.8512
CYP450 3A4 substrateNon-substrate0.5478
CYP450 1A2 substrateNon-inhibitor0.8668
CYP450 2C9 inhibitorNon-inhibitor0.8943
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.8796
CYP450 3A4 inhibitorNon-inhibitor0.8875
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.801
CarcinogenicityNon-carcinogens0.8956
BiodegradationNot ready biodegradable0.5083
Rat acute toxicity2.1314 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Non-inhibitor0.8358
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01r2-9521000000-386913a89a5118855135
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0369000000-c0277554c94e51706acc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5090000000-901a1264f2287dd2f162
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-8ff0888bef5ea2cb21a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9020000000-e3c820e80ae8c721fc96
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-d61a9a7b4338ee038b15
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9500000000-a9a29e8b584819d9095c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.91002
predicted
DeepCCS 1.0 (2019)
[M+H]+153.30559
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.29465
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52