6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin
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Identification
- Generic Name
- 6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin
- DrugBank Accession Number
- DB04158
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 764.3243
Monoisotopic: 764.02713544 - Chemical Formula
- C17H24N10O17P4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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) - 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. View sample adverse effects data in our new Data Library!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
- 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
- External Links
- PubChem Compound
- 6323200
- PubChem Substance
- 46508753
- ChemSpider
- 4883317
- ZINC
- ZINC000098208626
- PDBe Ligand
- A4P
- PDB Entries
- 1ex8
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 14.1 mg/mL ALOGPS logP -0.19 ALOGPS logP -8.2 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -0.39 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 21 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 406.53 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 160.57 m3·mol-1 Chemaxon Polarizability 60.62 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7933 Blood Brain Barrier + 0.75 Caco-2 permeable - 0.6969 P-glycoprotein substrate Substrate 0.6451 P-glycoprotein inhibitor I Non-inhibitor 0.8807 P-glycoprotein inhibitor II Non-inhibitor 0.9571 Renal organic cation transporter Non-inhibitor 0.8204 CYP450 2C9 substrate Non-substrate 0.7782 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Substrate 0.5306 CYP450 1A2 substrate Non-inhibitor 0.7409 CYP450 2C9 inhibitor Non-inhibitor 0.8759 CYP450 2D6 inhibitor Non-inhibitor 0.8676 CYP450 2C19 inhibitor Non-inhibitor 0.8821 CYP450 3A4 inhibitor Non-inhibitor 0.7315 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9321 Ames test Non AMES toxic 0.7793 Carcinogenicity Non-carcinogens 0.826 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.7100 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9711 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.3497 predictedDeepCCS 1.0 (2019) [M+H]+ 214.74529 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.65779 predictedDeepCCS 1.0 (2019)
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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52