7,8-dihydroinosine
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Identification
- Generic Name
- 7,8-dihydroinosine
- DrugBank Accession Number
- DB02472
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 270.242
Monoisotopic: 270.096419578 - Chemical Formula
- C10H14N4O5
- Synonyms
- 6-hydroxy-7,8-dihydro purine nucleoside
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosine deaminase Not Available Humans - 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Not Available
- Direct Parent
- Purine nucleosides
- Alternative Parents
- Glycosylamines / Purinones / Pentoses / Dialkylarylamines / Pyrimidones / Vinylogous amides / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds show 4 more
- Substituents
- Alcohol / Amine / Aromatic heteropolycyclic compound / Azacycle / Dialkylarylamine / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazopyrimidine / Monosaccharide show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZWTNXGIZBOQCAJ-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purin-6-one
- SMILES
- [H]N1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323375
- PubChem Substance
- 46505878
- ChemSpider
- 4883389
- ZINC
- ZINC000038321449
- PDBe Ligand
- HPR
- PDB Entries
- 1uio / 2ada
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 Water Solubility 13.5 mg/mL ALOGPS logP -2.2 ALOGPS logP -2.9 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 11.6 Chemaxon pKa (Strongest Basic) 1.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 126.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 70.6 m3·mol-1 Chemaxon Polarizability 25.39 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 + 0.8154 Blood Brain Barrier + 0.8946 Caco-2 permeable - 0.8151 P-glycoprotein substrate Non-substrate 0.5766 P-glycoprotein inhibitor I Non-inhibitor 0.9611 P-glycoprotein inhibitor II Non-inhibitor 0.9037 Renal organic cation transporter Non-inhibitor 0.9201 CYP450 2C9 substrate Non-substrate 0.8637 CYP450 2D6 substrate Non-substrate 0.8264 CYP450 3A4 substrate Non-substrate 0.5668 CYP450 1A2 substrate Non-inhibitor 0.9343 CYP450 2C9 inhibitor Non-inhibitor 0.9168 CYP450 2D6 inhibitor Non-inhibitor 0.8846 CYP450 2C19 inhibitor Non-inhibitor 0.9213 CYP450 3A4 inhibitor Non-inhibitor 0.9147 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8363 Ames test Non AMES toxic 0.7395 Carcinogenicity Non-carcinogens 0.8882 Biodegradation Not ready biodegradable 0.9295 Rat acute toxicity 2.3276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9623 hERG inhibition (predictor II) Non-inhibitor 0.8278
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsAdenosine deaminase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
- Gene Name
- ADA
- Uniprot ID
- P00813
- Uniprot Name
- Adenosine deaminase
- Molecular Weight
- 40764.13 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17