2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine
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Identification
- Generic Name
- 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine
- DrugBank Accession Number
- DB02222
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 300.2111
Monoisotopic: 300.073589446 - Chemical Formula
- C9H13N6O4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase 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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-aminopurines
- Alternative Parents
- Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Organic phosphonic acids / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds show 3 more
- Substituents
- 6-aminopurine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidolactam show 13 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
- LWEKFDHXJHJYGB-YFKPBYRVSA-L
- InChI
- InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1
- IUPAC Name
- ({[(2S)-1-(2,6-diamino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate
- SMILES
- C[C@@H](CN1C=NC2=C1N=C(N)N=C2N)OCP([O-])([O-])=O
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 2.72 mg/mL ALOGPS logP -0.49 ALOGPS logP -4.3 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.41 Chemaxon pKa (Strongest Basic) 5.61 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 168.06 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 69.94 m3·mol-1 Chemaxon Polarizability 26.83 Å3 Chemaxon Number of Rings 2 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 + 0.6523 Blood Brain Barrier + 0.9295 Caco-2 permeable - 0.5928 P-glycoprotein substrate Substrate 0.6705 P-glycoprotein inhibitor I Non-inhibitor 0.856 P-glycoprotein inhibitor II Non-inhibitor 0.8552 Renal organic cation transporter Non-inhibitor 0.8563 CYP450 2C9 substrate Non-substrate 0.911 CYP450 2D6 substrate Non-substrate 0.866 CYP450 3A4 substrate Non-substrate 0.5854 CYP450 1A2 substrate Non-inhibitor 0.6662 CYP450 2C9 inhibitor Non-inhibitor 0.7477 CYP450 2D6 inhibitor Non-inhibitor 0.8265 CYP450 2C19 inhibitor Non-inhibitor 0.7375 CYP450 3A4 inhibitor Non-inhibitor 0.8492 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8252 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.8283 Biodegradation Not ready biodegradable 0.9587 Rat acute toxicity 2.5351 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.813 hERG inhibition (predictor II) Non-inhibitor 0.7321
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 151.21907 predictedDeepCCS 1.0 (2019) [M+H]+ 153.57707 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.68596 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- The purine nucleoside phosphorylases catalyze the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine ...
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 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