6-hydroxymethylpterin diphosphate
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Identification
- Generic Name
- 6-hydroxymethylpterin diphosphate
- DrugBank Accession Number
- DB04047
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 353.1226
Monoisotopic: 352.992635313 - Chemical Formula
- C7H9N5O8P2
- Synonyms
- 2-Amino-4-hydroxy-6-hydroxymethylpteridine pyrophosphate
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
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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) UDihydropteroate synthase Not Available Bacillus anthracis - 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.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
- Organic pyrophosphates / Pyrimidones / Monoalkyl phosphates / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H4K6WCP5DQ
- CAS number
- 6863-06-5
- InChI Key
- AMDUVUKDRBIVAH-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
- IUPAC Name
- ({[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=NC(COP(O)(=O)OP(O)(O)=O)=CN=C2N1[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 151434
- PubChem Substance
- 46507826
- ChemSpider
- 133466
- ZINC
- ZINC000012504112
- PDBe Ligand
- HH2
- PDB Entries
- 1ad4 / 1rao / 1rb0 / 1tww / 2dzb / 3tzf / 5z79 / 8d5g
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 5.3 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.9 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) 0.84 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 206.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 69.42 m3·mol-1 Chemaxon Polarizability 26.77 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 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 - 0.5956 Blood Brain Barrier + 0.8301 Caco-2 permeable - 0.6708 P-glycoprotein substrate Non-substrate 0.5341 P-glycoprotein inhibitor I Non-inhibitor 0.9541 P-glycoprotein inhibitor II Non-inhibitor 0.9914 Renal organic cation transporter Non-inhibitor 0.8945 CYP450 2C9 substrate Non-substrate 0.8167 CYP450 2D6 substrate Non-substrate 0.8128 CYP450 3A4 substrate Non-substrate 0.6155 CYP450 1A2 substrate Non-inhibitor 0.8085 CYP450 2C9 inhibitor Non-inhibitor 0.8694 CYP450 2D6 inhibitor Non-inhibitor 0.8805 CYP450 2C19 inhibitor Non-inhibitor 0.8407 CYP450 3A4 inhibitor Non-inhibitor 0.7478 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9513 Ames test Non AMES toxic 0.6478 Carcinogenicity Non-carcinogens 0.8995 Biodegradation Not ready biodegradable 0.9885 Rat acute toxicity 2.5021 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9741 hERG inhibition (predictor II) Non-inhibitor 0.869
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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. DetailsDihydropteroate synthase
- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the condensation of para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte), the immediate precursor of folate derivatives.
- Gene Name
- folP
- Uniprot ID
- Q81VW8
- Uniprot Name
- Dihydropteroate synthase
- Molecular Weight
- 30975.455 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52