NAV

6-hydroxymethylpterin diphosphate

Identification

Generic Name
6-hydroxymethylpterin diphosphate
DrugBank Accession Number
DB04047
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 353.1226
Monoisotopic: 352.992635313
Chemical Formula
C7H9N5O8P2
Synonyms
  • 2-Amino-4-hydroxy-6-hydroxymethylpteridine pyrophosphate

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinaseNot AvailableEscherichia coli (strain K12)
UDihydropteroate synthaseNot AvailableBacillus 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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility5.3 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.9Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.81Chemaxon
pKa (Strongest Basic)0.84Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area206.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity69.42 m3·mol-1Chemaxon
Polarizability26.77 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5956
Blood Brain Barrier+0.8301
Caco-2 permeable-0.6708
P-glycoprotein substrateNon-substrate0.5341
P-glycoprotein inhibitor INon-inhibitor0.9541
P-glycoprotein inhibitor IINon-inhibitor0.9914
Renal organic cation transporterNon-inhibitor0.8945
CYP450 2C9 substrateNon-substrate0.8167
CYP450 2D6 substrateNon-substrate0.8128
CYP450 3A4 substrateNon-substrate0.6155
CYP450 1A2 substrateNon-inhibitor0.8085
CYP450 2C9 inhibitorNon-inhibitor0.8694
CYP450 2D6 inhibitorNon-inhibitor0.8805
CYP450 2C19 inhibitorNon-inhibitor0.8407
CYP450 3A4 inhibitorNon-inhibitor0.7478
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9513
Ames testNon AMES toxic0.6478
CarcinogenicityNon-carcinogens0.8995
BiodegradationNot ready biodegradable0.9885
Rat acute toxicity2.5021 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9741
hERG inhibition (predictor II)Non-inhibitor0.869
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
Details2. Dihydropteroate 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