NAV

6-Hydroxymethyl-7,8-Dihydropterin

Identification

Generic Name
6-Hydroxymethyl-7,8-Dihydropterin
DrugBank Accession Number
DB02119
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 195.1787
Monoisotopic: 195.075624557
Chemical Formula
C7H9N5O2
Synonyms
Not Available
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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)
UDihydroneopterin aldolaseNot AvailableStaphylococcus 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
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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
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
KEGG Compound
C01300
PubChem Compound
218
PubChem Substance
46505768
ChemSpider
213
ChEBI
44841
ChEMBL
CHEMBL1233322
PDBe Ligand
PH2
PDB Entries
1aj0 / 1f9h / 1hq2 / 1nbu / 1q0n / 1ru1 / 2dhn / 2qx0 / 6jwr / 6jwu …
show 7 more

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 Solubility2.47 mg/mLALOGPS
logP-1.7ALOGPS
logP-1.9Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.62Chemaxon
pKa (Strongest Basic)0.55Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area112.1 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity57.86 m3·mol-1Chemaxon
Polarizability18.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.979
Blood Brain Barrier+0.8844
Caco-2 permeable-0.6915
P-glycoprotein substrateSubstrate0.6096
P-glycoprotein inhibitor INon-inhibitor0.9532
P-glycoprotein inhibitor IINon-inhibitor0.9446
Renal organic cation transporterNon-inhibitor0.6353
CYP450 2C9 substrateNon-substrate0.7845
CYP450 2D6 substrateNon-substrate0.733
CYP450 3A4 substrateNon-substrate0.6329
CYP450 1A2 substrateNon-inhibitor0.6564
CYP450 2C9 inhibitorNon-inhibitor0.9181
CYP450 2D6 inhibitorNon-inhibitor0.8749
CYP450 2C19 inhibitorNon-inhibitor0.8779
CYP450 3A4 inhibitorNon-inhibitor0.8343
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9702
Ames testNon AMES toxic0.6114
CarcinogenicityNon-carcinogens0.9157
BiodegradationNot ready biodegradable0.9915
Rat acute toxicity2.4190 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9736
hERG inhibition (predictor II)Non-inhibitor0.7216
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-MSsplash10-02t9-1900000000-5cfea5c037994f006216
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-d1d7548fdf1d39fad1d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-0188cf215006fa697d69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-db0a44a46e7dc87dbfae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-1900000000-56d3eafd6ad6ca16b25e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bi-3900000000-bcc428407d9d66326f62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6900000000-5f8e19ed2878dc1b7008
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.2643703
predicted
DarkChem Lite v0.1.0
[M-H]-139.32756
predicted
DeepCCS 1.0 (2019)
[M+H]+146.0329703
predicted
DarkChem Lite v0.1.0
[M+H]+141.9255
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.5672703
predicted
DarkChem Lite v0.1.0
[M+Na]+150.8268
predicted
DeepCCS 1.0 (2019)

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. Dihydroneopterin 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
  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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52