6-Hydroxymethylpterin
Star0
Identification
- Generic Name
- 6-Hydroxymethylpterin
- DrugBank Accession Number
- DB03197
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 193.1628
Monoisotopic: 193.059974493 - Chemical Formula
- C7H7N5O2
- Synonyms
- 2-Amino-4-hydroxy-6-hydroxymethyl-pteridine
- 6-(Hydroxymethyl)pterin
- Pterin-6-methanol
- Rana-pterin 3
- Ranachrome 3
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Pterins and derivatives
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Primary alcohols / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7O0I7Z5A0Y
- CAS number
- 712-29-8
- InChI Key
- XGWIBNWDLMIPNF-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
- IUPAC Name
- 2-amino-6-(hydroxymethyl)-1,4-dihydropteridin-4-one
- SMILES
- NC1=NC(=O)C2=NC(CO)=CN=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 69736
- PubChem Substance
- 46505438
- ChemSpider
- 62936
- BindingDB
- 50115144
- ChEMBL
- CHEMBL101541
- ZINC
- ZINC000016051887
- PDBe Ligand
- HHR
- PDB Entries
- 1ru2 / 1tmm / 2w54 / 7s2i / 7s2m / 7tq1 / 8d5h
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 2.25 mg/mL ALOGPS logP -0.87 ALOGPS logP -1.1 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 11.6 Chemaxon pKa (Strongest Basic) 1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.49 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 47.68 m3·mol-1 Chemaxon Polarizability 17.66 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 + 0.9963 Blood Brain Barrier + 0.9451 Caco-2 permeable - 0.6652 P-glycoprotein substrate Non-substrate 0.5967 P-glycoprotein inhibitor I Non-inhibitor 0.9698 P-glycoprotein inhibitor II Non-inhibitor 0.9799 Renal organic cation transporter Non-inhibitor 0.8068 CYP450 2C9 substrate Non-substrate 0.8058 CYP450 2D6 substrate Non-substrate 0.7475 CYP450 3A4 substrate Non-substrate 0.6541 CYP450 1A2 substrate Non-inhibitor 0.6321 CYP450 2C9 inhibitor Non-inhibitor 0.8643 CYP450 2D6 inhibitor Non-inhibitor 0.8692 CYP450 2C19 inhibitor Non-inhibitor 0.7995 CYP450 3A4 inhibitor Non-inhibitor 0.8367 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9552 Ames test Non AMES toxic 0.6822 Carcinogenicity Non-carcinogens 0.9188 Biodegradation Not ready biodegradable 0.9623 Rat acute toxicity 2.2325 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9642 hERG inhibition (predictor II) Non-inhibitor 0.9263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-92040b6cedd48667b20b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-aa03a2b834015cd99440 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0900000000-2d5c96748d1e0e863906 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-022c-1900000000-e78942ea6f2dc4f94546 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fs-0900000000-8a4b02b8c02fe82cde6c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-7900000000-1109246a563832a25dc1 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]- 145.7819479 predictedDarkChem Lite v0.1.0 [M-H]- 145.5734479 predictedDarkChem Lite v0.1.0 [M-H]- 139.24066 predictedDeepCCS 1.0 (2019) [M+H]+ 144.8415479 predictedDarkChem Lite v0.1.0 [M+H]+ 144.8199479 predictedDarkChem Lite v0.1.0 [M+H]+ 142.36787 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.4032479 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.5085479 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.411 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Not Available
- Gene Name
- folK
- Uniprot ID
- P26281
- Uniprot Name
- 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
- Molecular Weight
- 18078.61 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52