NAV

5-Aminoimidazole Ribonucleoside

Identification

Generic Name
5-Aminoimidazole Ribonucleoside
DrugBank Accession Number
DB04568
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.2065
Monoisotopic: 215.090605919
Chemical Formula
C8H13N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPutative sugar kinaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as imidazole ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole ring. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. This class does not contain benzimidazole nucleosides and nucleotides.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Imidazole ribonucleosides and ribonucleotides
Sub Class
Not Available
Direct Parent
Imidazole ribonucleosides and ribonucleotides
Alternative Parents
Glycosylamines / Pentoses / N-substituted imidazoles / Aminoimidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary amines
show 3 more
Substituents
Alcohol / Amine / Aminoimidazole / Aromatic heteromonocyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NKYAAYKKNSYIIW-XVFCMESISA-N
InChI
InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
[H][C@]1(CO)O[C@@]([H])(N2C=NC=C2N)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
448820
PubChem Substance
46509066
ChemSpider
395505
ChEBI
142416
ZINC
ZINC000005955037
PDBe Ligand
AIS
PDB Entries
1tz3 / 1tz6

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
Water Solubility30.7 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.4Chemaxon
logS-0.85ALOGPS
pKa (Strongest Acidic)12.45Chemaxon
pKa (Strongest Basic)7.91Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area113.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity49.56 m3·mol-1Chemaxon
Polarizability20.26 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8418
Blood Brain Barrier+0.9627
Caco-2 permeable-0.8186
P-glycoprotein substrateNon-substrate0.7636
P-glycoprotein inhibitor INon-inhibitor0.9607
P-glycoprotein inhibitor IINon-inhibitor0.9511
Renal organic cation transporterNon-inhibitor0.9535
CYP450 2C9 substrateNon-substrate0.8399
CYP450 2D6 substrateNon-substrate0.8434
CYP450 3A4 substrateNon-substrate0.6498
CYP450 1A2 substrateNon-inhibitor0.9393
CYP450 2C9 inhibitorNon-inhibitor0.9345
CYP450 2D6 inhibitorNon-inhibitor0.9472
CYP450 2C19 inhibitorNon-inhibitor0.9127
CYP450 3A4 inhibitorNon-inhibitor0.9448
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9728
Ames testNon AMES toxic0.8851
CarcinogenicityNon-carcinogens0.9077
BiodegradationNot ready biodegradable0.9031
Rat acute toxicity1.9103 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9956
hERG inhibition (predictor II)Non-inhibitor0.8967
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-MSsplash10-05ed-9500000000-61b31f6aa7f9ef629a72
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1190000000-bb611dbed79a7df1b457
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-dac5449dae51bcb6056b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0536-9000000000-c945f4d16d3e1a44a762
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-2a7af22b0fd59c32e72e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-5c50dbab80ecbdbf196c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9200000000-152d713f073b67accf43
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]-147.40309
predicted
DeepCCS 1.0 (2019)
[M+H]+149.7611
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.81859
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Putative sugar kinase
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Ribokinase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q8ZKR2
Uniprot Name
Putative sugar kinase
Molecular Weight
34237.43 Da

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