Deoxyinosine
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Identification
- Generic Name
- Deoxyinosine
- DrugBank Accession Number
- DB02380
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.23
Monoisotopic: 252.085854882 - Chemical Formula
- C10H12N4O4
- Synonyms
- 2'-deoxyinosine
- 9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-ol
- Deoxyinosine
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 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
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Hypoxanthine / Imidazole / Imidazopyrimidine show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purine 2'-deoxyribonucleoside (CHEBI:28997)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HN0RQ6SBWQ
- CAS number
- 890-38-0
- 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=CNC2=O
References
- General References
- 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. [Article]
- External Links
- Human Metabolome Database
- HMDB0000071
- KEGG Compound
- C05512
- PubChem Compound
- 65058
- PubChem Substance
- 46506677
- ChemSpider
- 58569
- BindingDB
- 50421823
- ChEBI
- 28997
- ChEMBL
- CHEMBL1229971
- ZINC
- ZINC000012493443
- PDBe Ligand
- 2ND
- PDB Entries
- 1z39
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) > 250 dec °C PhysProp logP -1.71 FORD,H ET AL. (1991) - Predicted Properties
Property Value Source Water Solubility 10.1 mg/mL ALOGPS logP -1.7 ALOGPS logP -0.66 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 11.68 Chemaxon pKa (Strongest Basic) 0.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.52 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.97 m3·mol-1 Chemaxon Polarizability 23.69 Å3 Chemaxon Number of Rings 3 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 + 0.5585 Blood Brain Barrier + 0.6405 Caco-2 permeable - 0.774 P-glycoprotein substrate Non-substrate 0.5191 P-glycoprotein inhibitor I Non-inhibitor 0.8271 P-glycoprotein inhibitor II Non-inhibitor 0.8383 Renal organic cation transporter Non-inhibitor 0.934 CYP450 2C9 substrate Non-substrate 0.7778 CYP450 2D6 substrate Non-substrate 0.8353 CYP450 3A4 substrate Substrate 0.5305 CYP450 1A2 substrate Non-inhibitor 0.8584 CYP450 2C9 inhibitor Non-inhibitor 0.9132 CYP450 2D6 inhibitor Non-inhibitor 0.8958 CYP450 2C19 inhibitor Non-inhibitor 0.9149 CYP450 3A4 inhibitor Non-inhibitor 0.8963 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9253 Ames test Non AMES toxic 0.7878 Carcinogenicity Non-carcinogens 0.8558 Biodegradation Not ready biodegradable 0.8413 Rat acute toxicity 2.3822 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.938 hERG inhibition (predictor II) Non-inhibitor 0.8007
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.4183413 predictedDarkChem Lite v0.1.0 [M-H]- 155.1898824 predictedDarkChem Standard v0.1.0 [M-H]- 165.7131413 predictedDarkChem Lite v0.1.0 [M-H]- 147.33917 predictedDeepCCS 1.0 (2019) [M+H]+ 166.2064413 predictedDarkChem Lite v0.1.0 [M+H]+ 155.0259427 predictedDarkChem Standard v0.1.0 [M+H]+ 165.7901413 predictedDarkChem Lite v0.1.0 [M+H]+ 149.73473 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.9377413 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.8491413 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.6441413 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.64726 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15