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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy8-Hydroxy-2'-Deoxyguanosine
Identification
- Name
- 8-Hydroxy-2'-Deoxyguanosine
- Accession Number
- DB02502 (EXPT00333)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- UNII
- Not Available
- CAS number
- 88847-89-6
- Weight
- Average: 283.2407
Monoisotopic: 283.091668551 - Chemical Formula
- C10H13N5O5
- InChI Key
- HCAJQHYUCKICQH-VPENINKCSA-N
- InChI
- InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1
- IUPAC Name
- 2-amino-8-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
- SMILES
- NC1=NC2=C(N=C(O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003333
- PubChem Compound
- 73318
- PubChem Substance
- 46506618
- ChemSpider
- 66049
- ChEBI
- 40304
- ChEMBL
- CHEMBL1230628
- HET
- 8HG
- PDB Entries
- 1xqp / 2a5b / 3f10
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 14.8 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.4 ChemAxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.09 ChemAxon pKa (Strongest Basic) 1.59 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 155.22 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 64.56 m3·mol-1 ChemAxon Polarizability 25.82 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 + 0.9957 Blood Brain Barrier + 0.889 Caco-2 permeable - 0.8393 P-glycoprotein substrate Non-substrate 0.5112 P-glycoprotein inhibitor I Non-inhibitor 0.9498 P-glycoprotein inhibitor II Non-inhibitor 0.9766 Renal organic cation transporter Non-inhibitor 0.9139 CYP450 2C9 substrate Non-substrate 0.816 CYP450 2D6 substrate Non-substrate 0.8347 CYP450 3A4 substrate Non-substrate 0.5337 CYP450 1A2 substrate Non-inhibitor 0.7642 CYP450 2C9 inhibitor Non-inhibitor 0.9451 CYP450 2D6 inhibitor Non-inhibitor 0.9593 CYP450 2C19 inhibitor Non-inhibitor 0.9567 CYP450 3A4 inhibitor Non-inhibitor 0.9741 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9816 Ames test Non AMES toxic 0.8605 Carcinogenicity Non-carcinogens 0.7871 Biodegradation Not ready biodegradable 0.9708 Rat acute toxicity 1.9217 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9671 hERG inhibition (predictor II) Non-inhibitor 0.9139
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 LC-MS/MS Spectrum - LC-ESI-Ion Trap , Positive LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-014i-0900000000-bda7c71c752f3e3c4c51
Taxonomy
- 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 / Hydroxypyrimidines / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 2 more
- Substituents
- Purine 2'-deoxyribonucleoside / Imidazopyrimidine / Purine / Hydroxypyrimidine / N-substituted imidazole / Pyrimidine / Tetrahydrofuran / Heteroaromatic compound / Azole / Imidazole show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- guanosines (CHEBI:40304)
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:18