NAV

6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin

Identification

Generic Name
6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin
DrugBank Accession Number
DB04158
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 764.3243
Monoisotopic: 764.02713544
Chemical Formula
C17H24N10O17P4
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)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside polyphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Pterins and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / Imidolactams
show 13 more
Substituents
1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound
show 37 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZKRKFZJAQKKHKL-SUGPNEFASA-N
InChI
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
IUPAC Name
{[({[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
SMILES
[H]N([H])C1=NC(=O)C2=C(N([H])CC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])=N2)N1[H]

References

General References
Not Available
PubChem Compound
6323200
PubChem Substance
46508753
ChemSpider
4883317
ZINC
ZINC000098208626
PDBe Ligand
A4P
PDB Entries
1ex8

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 Solubility14.1 mg/mLALOGPS
logP-0.19ALOGPS
logP-8.2Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-0.39Chemaxon
pKa (Strongest Basic)4.95Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count21Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area406.53 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity160.57 m3·mol-1Chemaxon
Polarizability60.62 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7933
Blood Brain Barrier+0.75
Caco-2 permeable-0.6969
P-glycoprotein substrateSubstrate0.6451
P-glycoprotein inhibitor INon-inhibitor0.8807
P-glycoprotein inhibitor IINon-inhibitor0.9571
Renal organic cation transporterNon-inhibitor0.8204
CYP450 2C9 substrateNon-substrate0.7782
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateSubstrate0.5306
CYP450 1A2 substrateNon-inhibitor0.7409
CYP450 2C9 inhibitorNon-inhibitor0.8759
CYP450 2D6 inhibitorNon-inhibitor0.8676
CYP450 2C19 inhibitorNon-inhibitor0.8821
CYP450 3A4 inhibitorNon-inhibitor0.7315
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9321
Ames testNon AMES toxic0.7793
CarcinogenicityNon-carcinogens0.826
BiodegradationNot ready biodegradable0.9932
Rat acute toxicity2.7100 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9711
hERG inhibition (predictor II)Inhibitor0.5
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, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0000000900-e024cc8a18e5f0e77853
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000000900-4840f1aa0c632a645092
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000003900-909354a725cb3bc28e0e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0000002900-46f08dfaed254b0fac34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00p1-0900000000-d1ba1cc3f10d22f4254f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01zi-0301760900-0e36b45cd3abca8eeea3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.3497
predicted
DeepCCS 1.0 (2019)
[M+H]+214.74529
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.65779
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