9-Beta-D-Xylofuranosyl-Adenine
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Identification
- Generic Name
- 9-Beta-D-Xylofuranosyl-Adenine
- DrugBank Accession Number
- DB03528
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.2413
Monoisotopic: 267.096753929 - Chemical Formula
- C10H13N5O4
- 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 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 / 6-aminopurines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds show 5 more
- Substituents
- 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purine nucleoside (CHEBI:46515)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OIRDTQYFTABQOQ-GAWUUDPSSA-N
- InChI
- InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1
- IUPAC Name
- (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447916
- PubChem Substance
- 46508697
- ChemSpider
- 394874
- ChEBI
- 46515
- ChEMBL
- CHEMBL1236872
- ZINC
- ZINC000003978049
- PDBe Ligand
- XYA
- PDB Entries
- 1pr6 / 1ztf / 2z3k / 7wj7
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 14.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.1 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 12.45 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 139.54 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.2 m3·mol-1 Chemaxon Polarizability 25.09 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 + 0.9227 Blood Brain Barrier + 0.9383 Caco-2 permeable - 0.8957 P-glycoprotein substrate Non-substrate 0.7026 P-glycoprotein inhibitor I Non-inhibitor 0.966 P-glycoprotein inhibitor II Non-inhibitor 0.9533 Renal organic cation transporter Non-inhibitor 0.9444 CYP450 2C9 substrate Non-substrate 0.8639 CYP450 2D6 substrate Non-substrate 0.8349 CYP450 3A4 substrate Non-substrate 0.5866 CYP450 1A2 substrate Non-inhibitor 0.9667 CYP450 2C9 inhibitor Non-inhibitor 0.9595 CYP450 2D6 inhibitor Non-inhibitor 0.977 CYP450 2C19 inhibitor Non-inhibitor 0.9514 CYP450 3A4 inhibitor Non-inhibitor 0.962 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9701 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.9182 Biodegradation Not ready biodegradable 0.9738 Rat acute toxicity 1.9715 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.989 hERG inhibition (predictor II) Non-inhibitor 0.9102
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4v-9560000000-986f3b1dfa5d898ed7a2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-e757a46b14bed53b922e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-94108971dfe1920aada4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-1850a313c391ac1b5731 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053u-3900000000-ee5909ae796445d20d90 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-1900000000-fdb433551dca71dd505b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05o0-0900000000-60f46e1b12349697f8e5 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]- 167.98312 predictedDarkChem Lite v0.1.0 [M-H]- 159.52507 predictedDeepCCS 1.0 (2019) [M+H]+ 168.57912 predictedDarkChem Lite v0.1.0 [M+H]+ 161.92064 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.12212 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.84935 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