9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine
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Identification
- Generic Name
- 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine
- DrugBank Accession Number
- DB03735
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.2539
Monoisotopic: 250.106590334 - Chemical Formula
- C11H14N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase DeoD-type Not Available Escherichia coli (strain K12) - 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 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
- Purines and purine derivatives / Pyrimidines and pyrimidine derivatives / 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 / Imidazole / Imidazopyrimidine / N-substituted imidazole / Organic nitrogen compound show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purine 2'-deoxyribonucleoside (CHEBI:43971)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SJXRKKYXNZWKDB-DJLDLDEBSA-N
- InChI
- InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1
- IUPAC Name
- (2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(C)N=CN=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 97184
- PubChem Substance
- 46506444
- ChemSpider
- 87719
- ChEMBL
- CHEMBL1234254
- ZINC
- ZINC000006069212
- PDBe Ligand
- MDR
- PDB Entries
- 1ovg / 1pr2
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 7.78 mg/mL ALOGPS logP -0.61 ALOGPS logP -0.82 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) 2.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.29 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 61.26 m3·mol-1 Chemaxon Polarizability 24.82 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 + 0.9951 Blood Brain Barrier + 0.7709 Caco-2 permeable - 0.7821 P-glycoprotein substrate Non-substrate 0.5732 P-glycoprotein inhibitor I Non-inhibitor 0.8395 P-glycoprotein inhibitor II Non-inhibitor 0.8711 Renal organic cation transporter Non-inhibitor 0.8697 CYP450 2C9 substrate Non-substrate 0.7696 CYP450 2D6 substrate Non-substrate 0.7961 CYP450 3A4 substrate Substrate 0.5238 CYP450 1A2 substrate Non-inhibitor 0.9283 CYP450 2C9 inhibitor Non-inhibitor 0.9489 CYP450 2D6 inhibitor Non-inhibitor 0.9426 CYP450 2C19 inhibitor Non-inhibitor 0.9382 CYP450 3A4 inhibitor Non-inhibitor 0.9739 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8919 Ames test Non AMES toxic 0.905 Carcinogenicity Non-carcinogens 0.805 Biodegradation Not ready biodegradable 0.9147 Rat acute toxicity 2.0467 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9716 hERG inhibition (predictor II) Non-inhibitor 0.8658
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0536-9540000000-0e6cc31f8834a861f700 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-7cb6fa1eba298fc46307 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-d81bcb0cfc98c01298f2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-7f072049fa50cfd8ac60 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2980000000-513a9dd9817e7ad094ef Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-7fe3921398b57c4186f2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-0900000000-b31fd3db9df255ad7715 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.2071 predictedDeepCCS 1.0 (2019) [M+H]+ 152.60268 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.82722 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
- Gene Name
- deoD
- Uniprot ID
- P0ABP8
- Uniprot Name
- Purine nucleoside phosphorylase DeoD-type
- Molecular Weight
- 25949.68 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52