5-monophosphate-9-beta-D-ribofuranosyl xanthine
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Identification
- Generic Name
- 5-monophosphate-9-beta-D-ribofuranosyl xanthine
- DrugBank Accession Number
- DB02309
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 365.214
Monoisotopic: 365.049291465 - Chemical Formula
- C10H14N4O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional purine biosynthesis protein PURH Not Available Humans UHypoxanthine-guanine phosphoribosyltransferase 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XHDARDSMKMUDDI-UUOKFMHZSA-O
- InChI
- InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-9lambda5-purin-9-ylium
- SMILES
- O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[N+]1=CNC2=C1NC(=O)NC2=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lol / 1m9n / 1mei / 1mew / 1p4r / 1pkx / 1pl0 / 1qk5 / 2cu0 / 2czf … show 12 more
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 2.1 mg/mL ALOGPS logP -0.61 ALOGPS logP -6.2 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.18 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 194.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.38 m3·mol-1 Chemaxon Polarizability 30.66 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9761 Blood Brain Barrier + 0.8245 Caco-2 permeable - 0.7539 P-glycoprotein substrate Non-substrate 0.641 P-glycoprotein inhibitor I Non-inhibitor 0.9362 P-glycoprotein inhibitor II Non-inhibitor 0.9664 Renal organic cation transporter Non-inhibitor 0.961 CYP450 2C9 substrate Non-substrate 0.7283 CYP450 2D6 substrate Non-substrate 0.8372 CYP450 3A4 substrate Non-substrate 0.5456 CYP450 1A2 substrate Non-inhibitor 0.8405 CYP450 2C9 inhibitor Non-inhibitor 0.9368 CYP450 2D6 inhibitor Non-inhibitor 0.8923 CYP450 2C19 inhibitor Non-inhibitor 0.9179 CYP450 3A4 inhibitor Non-inhibitor 0.9767 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9744 Ames test Non AMES toxic 0.9075 Carcinogenicity Non-carcinogens 0.906 Biodegradation Ready biodegradable 0.5344 Rat acute toxicity 2.2549 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.944 hERG inhibition (predictor II) Non-inhibitor 0.768
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)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Bifunctional enzyme that catalyzes 2 steps in purine biosynthesis.Promotes insulin receptor/INSR autophosphorylation and is involved in INSR internalization (PubMed:25687571).
- Gene Name
- ATIC
- Uniprot ID
- P31939
- Uniprot Name
- Bifunctional purine biosynthesis protein PURH
- Molecular Weight
- 64615.255 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role...
- Gene Name
- HPRT1
- Uniprot ID
- P00492
- Uniprot Name
- Hypoxanthine-guanine phosphoribosyltransferase
- Molecular Weight
- 24579.155 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 July 02, 2020 13:14