2'-Deoxyinosine

Identification

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Name
2'-Deoxyinosine
Accession Number
DB02380  (EXPT00134)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-ol
  • Deoxyinosine
Categories
UNII
HN0RQ6SBWQ
CAS number
890-38-0
Weight
Average: 252.2267
Monoisotopic: 252.085854892
Chemical Formula
C10H12N4O4
InChI Key
VGONTNSXDCQUGY-RRKCRQDMSA-N
InChI
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
IUPAC Name
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
SMILES
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
  1. Song W, Li Y, Wang J, Li Z, Zhang J: Characterization of nucleobases and nucleosides in the fruit of Alpinia oxyphylla collected from different cultivation regions. Drug Test Anal. 2014 Mar;6(3):239-45. doi: 10.1002/dta.1462. Epub 2013 Feb 14. [PubMed:23408659]
External Links
Human Metabolome Database
HMDB0000071
KEGG Compound
C05512
PubChem Compound
65058
PubChem Substance
46506677
ChemSpider
58569
BindingDB
50421823
ChEBI
28997
ChEMBL
CHEMBL1229971
HET
2ND
PDB Entries
1z39

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)> 250 dec °CPhysProp
logP-1.71FORD,H ET AL. (1991)
Predicted Properties
PropertyValueSource
Water Solubility10.1 mg/mLALOGPS
logP-1.7ALOGPS
logP-0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.52 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.97 m3·mol-1ChemAxon
Polarizability23.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5585
Blood Brain Barrier+0.6405
Caco-2 permeable-0.774
P-glycoprotein substrateNon-substrate0.5191
P-glycoprotein inhibitor INon-inhibitor0.8271
P-glycoprotein inhibitor IINon-inhibitor0.8383
Renal organic cation transporterNon-inhibitor0.934
CYP450 2C9 substrateNon-substrate0.7778
CYP450 2D6 substrateNon-substrate0.8353
CYP450 3A4 substrateSubstrate0.5305
CYP450 1A2 substrateNon-inhibitor0.8584
CYP450 2C9 inhibitorNon-inhibitor0.9132
CYP450 2D6 inhibitorNon-inhibitor0.8958
CYP450 2C19 inhibitorNon-inhibitor0.9149
CYP450 3A4 inhibitorNon-inhibitor0.8963
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9253
Ames testNon AMES toxic0.7878
CarcinogenicityNon-carcinogens0.8558
BiodegradationNot ready biodegradable0.8413
Rat acute toxicity2.3822 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.938
hERG inhibition (predictor II)Non-inhibitor0.8007
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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0udi-0933100000-09d719c947c60bf0f309
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0zfr-0940000000-e72ee71b7bb48b638ddc
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0zfr-2930000000-4781d246f6996b2513f8
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-0933100000-09d719c947c60bf0f309
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0zfr-0940000000-e72ee71b7bb48b638ddc
GC-MS Spectrum - GC-MSGC-MSsplash10-0zfr-2930000000-4781d246f6996b2513f8
Mass Spectrum (Electron Ionization)MSsplash10-0f79-9300000000-1d2cd609ae1f49c1960f
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-000i-0900000000-699f2e0add16852a454c
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-000i-1900000000-ab78094925c0c212f113
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000i-5900000000-f14b9bd6e2a698307815
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Purine 2'-deoxyribonucleosides
Direct Parent
Purine 2'-deoxyribonucleosides
Alternative Parents
Hypoxanthines / Hydroxypyrimidines / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
show 2 more
Substituents
Purine 2'-deoxyribonucleoside / Hypoxanthine / Imidazopyrimidine / Purine / Hydroxypyrimidine / N-substituted imidazole / Pyrimidine / Tetrahydrofuran / Heteroaromatic compound / Azole
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine 2'-deoxyribonucleoside (CHEBI:28997)

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:33