Bis(Adenosine)-5'-Triphosphate
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Identification
- Generic Name
- Bis(Adenosine)-5'-Triphosphate
- DrugBank Accession Number
- DB01690
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 756.4071
Monoisotopic: 756.081934402 - Chemical Formula
- C20H27N10O16P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDephospho-CoA kinase 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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine ribonucleoside triphosphates / Purine nucleotide sugars / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles show 10 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- diadenosyl triphosphate (CHEBI:27775)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QCICUPZZLIQAPA-XPWFQUROSA-N
- InChI
- InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
- IUPAC Name
- bis[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])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
- KEGG Compound
- C06197
- PubChem Compound
- 165381
- PubChem Substance
- 46509170
- ChemSpider
- 144977
- BindingDB
- 50184368
- ChEBI
- 27775
- ChEMBL
- CHEMBL407938
- ZINC
- ZINC000008220358
- PDBe Ligand
- BA3
- PDB Entries
- 1vht / 3rqq / 3rs9
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 4.39 mg/mL ALOGPS logP -1.3 ALOGPS logP -10 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 5.23 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 387.44 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 155.23 m3·mol-1 Chemaxon Polarizability 62.98 Å3 Chemaxon Number of Rings 6 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 - 0.8092 Blood Brain Barrier + 0.8289 Caco-2 permeable - 0.7292 P-glycoprotein substrate Non-substrate 0.6 P-glycoprotein inhibitor I Non-inhibitor 0.825 P-glycoprotein inhibitor II Non-inhibitor 0.949 Renal organic cation transporter Non-inhibitor 0.9328 CYP450 2C9 substrate Non-substrate 0.8508 CYP450 2D6 substrate Non-substrate 0.834 CYP450 3A4 substrate Non-substrate 0.517 CYP450 1A2 substrate Non-inhibitor 0.8771 CYP450 2C9 inhibitor Non-inhibitor 0.9107 CYP450 2D6 inhibitor Non-inhibitor 0.9012 CYP450 2C19 inhibitor Non-inhibitor 0.9003 CYP450 3A4 inhibitor Non-inhibitor 0.7715 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.891 Ames test Non AMES toxic 0.878 Carcinogenicity Non-carcinogens 0.9115 Biodegradation Not ready biodegradable 0.9936 Rat acute toxicity 2.8102 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9512 hERG inhibition (predictor II) Non-inhibitor 0.594
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.00542 predictedDeepCCS 1.0 (2019) [M+H]+ 226.82803 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.05891 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDephospho-CoA kinase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Dephospho-coa kinase activity
- Specific Function
- Catalyzes the phosphorylation of the 3'-hydroxyl group of dephosphocoenzyme A to form coenzyme A.
- Gene Name
- coaE
- Uniprot ID
- P0A6I9
- Uniprot Name
- Dephospho-CoA kinase
- Molecular Weight
- 22621.505 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51