Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate
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Identification
- Generic Name
- Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate
- DrugBank Accession Number
- DB03755
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 585.1881
Monoisotopic: 584.982811011 - Chemical Formula
- C11H19N5O15P4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFolylpolyglutamate synthase Not Available Lactobacillus casei - 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 monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Bisphosphonates / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / N-substituted imidazoles / Heteroaromatic compounds show 11 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Bisphosphonate show 33 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
- ARRGHMSEJJFDME-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
- IUPAC Name
- {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(=O)CP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446443
- PubChem Substance
- 46505383
- ChemSpider
- 393793
- ZINC
- ZINC000048015934
- PDBe Ligand
- ACQ
- PDB Entries
- 1jbw
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 4.81 mg/mL ALOGPS logP -0.45 ALOGPS logP -6.2 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.15 Chemaxon pKa (Strongest Basic) 4.94 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 316.43 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 109.04 m3·mol-1 Chemaxon Polarizability 44.54 Å3 Chemaxon Number of Rings 3 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 - 0.9077 Blood Brain Barrier + 0.8625 Caco-2 permeable - 0.7248 P-glycoprotein substrate Non-substrate 0.588 P-glycoprotein inhibitor I Non-inhibitor 0.8872 P-glycoprotein inhibitor II Non-inhibitor 0.9751 Renal organic cation transporter Non-inhibitor 0.9607 CYP450 2C9 substrate Non-substrate 0.8709 CYP450 2D6 substrate Non-substrate 0.8323 CYP450 3A4 substrate Non-substrate 0.5648 CYP450 1A2 substrate Non-inhibitor 0.8555 CYP450 2C9 inhibitor Non-inhibitor 0.9178 CYP450 2D6 inhibitor Non-inhibitor 0.8662 CYP450 2C19 inhibitor Non-inhibitor 0.9061 CYP450 3A4 inhibitor Non-inhibitor 0.7692 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9622 Ames test Non AMES toxic 0.8044 Carcinogenicity Non-carcinogens 0.8801 Biodegradation Not ready biodegradable 0.9514 Rat acute toxicity 2.5963 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9661 hERG inhibition (predictor II) Non-inhibitor 0.7883
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.32434 predictedDeepCCS 1.0 (2019) [M+H]+ 184.38371 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.2852 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFolylpolyglutamate synthase
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Tetrahydrofolylpolyglutamate synthase activity
- Specific Function
- Conversion of folates to polyglutamate derivatives. It prefers 5,10-methylenetetrahydrofolate, rather than 10-formyltetrahydrofolate as folate substrate.
- Gene Name
- fgs
- Uniprot ID
- P15925
- Uniprot Name
- Folylpolyglutamate synthase
- Molecular Weight
- 46588.815 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52