NAV

6-Hydroxymethylpterin

Identification

Generic Name
6-Hydroxymethylpterin
DrugBank Accession Number
DB03197
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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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)
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
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
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

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 Solubility2.25 mg/mLALOGPS
logP-0.87ALOGPS
logP-1.1Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.6Chemaxon
pKa (Strongest Basic)1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.49 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity47.68 m3·mol-1Chemaxon
Polarizability17.66 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9451
Caco-2 permeable-0.6652
P-glycoprotein substrateNon-substrate0.5967
P-glycoprotein inhibitor INon-inhibitor0.9698
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.8068
CYP450 2C9 substrateNon-substrate0.8058
CYP450 2D6 substrateNon-substrate0.7475
CYP450 3A4 substrateNon-substrate0.6541
CYP450 1A2 substrateNon-inhibitor0.6321
CYP450 2C9 inhibitorNon-inhibitor0.8643
CYP450 2D6 inhibitorNon-inhibitor0.8692
CYP450 2C19 inhibitorNon-inhibitor0.7995
CYP450 3A4 inhibitorNon-inhibitor0.8367
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9552
Ames testNon AMES toxic0.6822
CarcinogenicityNon-carcinogens0.9188
BiodegradationNot ready biodegradable0.9623
Rat acute toxicity2.2325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9642
hERG inhibition (predictor II)Non-inhibitor0.9263
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-92040b6cedd48667b20b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-aa03a2b834015cd99440
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0900000000-2d5c96748d1e0e863906
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022c-1900000000-e78942ea6f2dc4f94546
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-0900000000-8a4b02b8c02fe82cde6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-7900000000-1109246a563832a25dc1
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]-145.7819479
predicted
DarkChem Lite v0.1.0
[M-H]-145.5734479
predicted
DarkChem Lite v0.1.0
[M-H]-139.24066
predicted
DeepCCS 1.0 (2019)
[M+H]+144.8415479
predicted
DarkChem Lite v0.1.0
[M+H]+144.8199479
predicted
DarkChem Lite v0.1.0
[M+H]+142.36787
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.4032479
predicted
DarkChem Lite v0.1.0
[M+Na]+145.5085479
predicted
DarkChem Lite v0.1.0
[M+Na]+151.411
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]

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