6-hydroxy-1,6-dihydro purine nucleoside
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Identification
- Generic Name
- 6-hydroxy-1,6-dihydro purine nucleoside
- DrugBank Accession Number
- DB03015
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 271.2499
Monoisotopic: 271.10424461 - Chemical Formula
- C10H15N4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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. 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
- 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 / Pentoses / Purines and purine derivatives / N-substituted imidazoles / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Formamidines / Carboxamidines show 5 more
- Substituents
- Alcohol / Alkanolamine / Amidine / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxylic acid amidine / Formamidine / Glycosyl compound show 20 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
- WGRXVKRHIMUTPD-YOHZANMFSA-O
- 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/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1
- IUPAC Name
- (6S)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-6,7-dihydro-3H-9lambda5-purin-9-ylium
- SMILES
- [H]N1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1[C@H](O)N=CN2[H]
References
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 5.27 mg/mL ALOGPS logP -2 ALOGPS logP -6.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 7.03 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 134.21 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 61.7 m3·mol-1 Chemaxon Polarizability 25.68 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8542 Blood Brain Barrier + 0.9196 Caco-2 permeable - 0.797 P-glycoprotein substrate Non-substrate 0.6318 P-glycoprotein inhibitor I Non-inhibitor 0.9615 P-glycoprotein inhibitor II Non-inhibitor 0.8917 Renal organic cation transporter Non-inhibitor 0.9023 CYP450 2C9 substrate Non-substrate 0.7249 CYP450 2D6 substrate Non-substrate 0.8221 CYP450 3A4 substrate Non-substrate 0.5561 CYP450 1A2 substrate Non-inhibitor 0.815 CYP450 2C9 inhibitor Non-inhibitor 0.9481 CYP450 2D6 inhibitor Non-inhibitor 0.9463 CYP450 2C19 inhibitor Non-inhibitor 0.9338 CYP450 3A4 inhibitor Non-inhibitor 0.9806 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9715 Ames test Non AMES toxic 0.7909 Carcinogenicity Non-carcinogens 0.8941 Biodegradation Not ready biodegradable 0.9372 Rat acute toxicity 2.2074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.991 hERG inhibition (predictor II) Non-inhibitor 0.8678
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 June 12, 2020 16:52