6-Hydroxymethyl-7,8-Dihydropterin
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Identification
- Generic Name
- 6-Hydroxymethyl-7,8-Dihydropterin
- DrugBank Accession Number
- DB02119
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 195.1787
Monoisotopic: 195.075624557 - Chemical Formula
- C7H9N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Not Available Escherichia coli (strain K12) UDihydroneopterin aldolase Not Available Staphylococcus aureus - 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
- Secondary alkylarylamines / Hydroxypyrimidines / Heteroaromatic compounds / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Amine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Imine / Ketimine / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dihydropterin (CHEBI:17083) / a small molecule (AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B46L5LR2XM
- CAS number
- 3672-03-5
- InChI Key
- CQQNNQTXUGLUEV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
- IUPAC Name
- 2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one
- SMILES
- NC1=NC2=C(N=C(CO)CN2)C(=O)N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aj0 / 1f9h / 1hq2 / 1nbu / 1q0n / 1ru1 / 2dhn / 2qx0 / 6jwr / 6jwu … show 7 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 2.47 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.9 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 7.62 Chemaxon pKa (Strongest Basic) 0.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 112.1 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 57.86 m3·mol-1 Chemaxon Polarizability 18.4 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 + 0.979 Blood Brain Barrier + 0.8844 Caco-2 permeable - 0.6915 P-glycoprotein substrate Substrate 0.6096 P-glycoprotein inhibitor I Non-inhibitor 0.9532 P-glycoprotein inhibitor II Non-inhibitor 0.9446 Renal organic cation transporter Non-inhibitor 0.6353 CYP450 2C9 substrate Non-substrate 0.7845 CYP450 2D6 substrate Non-substrate 0.733 CYP450 3A4 substrate Non-substrate 0.6329 CYP450 1A2 substrate Non-inhibitor 0.6564 CYP450 2C9 inhibitor Non-inhibitor 0.9181 CYP450 2D6 inhibitor Non-inhibitor 0.8749 CYP450 2C19 inhibitor Non-inhibitor 0.8779 CYP450 3A4 inhibitor Non-inhibitor 0.8343 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9702 Ames test Non AMES toxic 0.6114 Carcinogenicity Non-carcinogens 0.9157 Biodegradation Not ready biodegradable 0.9915 Rat acute toxicity 2.4190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9736 hERG inhibition (predictor II) Non-inhibitor 0.7216
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02t9-1900000000-5cfea5c037994f006216 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-d1d7548fdf1d39fad1d4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-0188cf215006fa697d69 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0900000000-db0a44a46e7dc87dbfae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-1900000000-56d3eafd6ad6ca16b25e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bi-3900000000-bcc428407d9d66326f62 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6900000000-5f8e19ed2878dc1b7008 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]- 146.2643703 predictedDarkChem Lite v0.1.0 [M-H]- 139.32756 predictedDeepCCS 1.0 (2019) [M+H]+ 146.0329703 predictedDarkChem Lite v0.1.0 [M+H]+ 141.9255 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.5672703 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.8268 predictedDeepCCS 1.0 (2019)
Targets
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- 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
2. DetailsDihydroneopterin aldolase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Isomerase activity
- Specific Function
- Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
- Gene Name
- folB
- Uniprot ID
- P56740
- Uniprot Name
- Dihydroneopterin aldolase
- Molecular Weight
- 13750.58 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52