5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate
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Identification
- Generic Name
- 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate
- DrugBank Accession Number
- DB02454
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 317.1952
Monoisotopic: 317.052519653 - Chemical Formula
- C9H12N5O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Ribonucleoside 3'-phosphates
- Sub Class
- Not Available
- Direct Parent
- Ribonucleoside 3'-phosphates
- Alternative Parents
- 6-aminopurines / Monoalkyl phosphates / Aminopyrimidines and derivatives / Primary aromatic amines / N-substituted imidazoles / Imidolactams / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds show 4 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- nucleoside 3'-phosphate (CHEBI:42413)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IJEJRDCFMFEDGL-AFEQZKEHSA-N
- InChI
- InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
- IUPAC Name
- {[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H][C@@]1(CO[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]1([H])O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753975
- PubChem Substance
- 46507823
- ChemSpider
- 16743966
- ZINC
- ZINC000058638540
- PDBe Ligand
- FA2
- PDB Entries
- 1pwf / 5vu6 / 5vu7 / 5vu9 / 6mu5 / 7rsu
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 3.25 mg/mL ALOGPS logP -2.9 ALOGPS logP -4.2 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 0.84 Chemaxon pKa (Strongest Basic) 3.89 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 165.84 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 68.11 m3·mol-1 Chemaxon Polarizability 26.55 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 + 0.7382 Blood Brain Barrier + 0.9466 Caco-2 permeable - 0.7122 P-glycoprotein substrate Non-substrate 0.7343 P-glycoprotein inhibitor I Non-inhibitor 0.9017 P-glycoprotein inhibitor II Non-inhibitor 0.9774 Renal organic cation transporter Non-inhibitor 0.9402 CYP450 2C9 substrate Non-substrate 0.8456 CYP450 2D6 substrate Non-substrate 0.8383 CYP450 3A4 substrate Non-substrate 0.5416 CYP450 1A2 substrate Non-inhibitor 0.9096 CYP450 2C9 inhibitor Non-inhibitor 0.9329 CYP450 2D6 inhibitor Non-inhibitor 0.9192 CYP450 2C19 inhibitor Non-inhibitor 0.9183 CYP450 3A4 inhibitor Non-inhibitor 0.9584 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9677 Ames test Non AMES toxic 0.7942 Carcinogenicity Non-carcinogens 0.9258 Biodegradation Not ready biodegradable 0.9514 Rat acute toxicity 2.1216 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9866 hERG inhibition (predictor II) Non-inhibitor 0.8877
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9610000000-d3ab3b7cf7e4391c9217 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-fc37c9793b4a115c3159 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3009000000-c5de2f1a0d260277d337 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9410000000-d50a5d9bbd4c6adc9896 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0930000000-651eb0f521afbdef6c43 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-1900000000-91ae170e642c26165bc7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4900000000-b812568988c9ecc98d27 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]- 163.89604 predictedDeepCCS 1.0 (2019) [M+H]+ 166.29161 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.73534 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17