Adenylyl-(3'-5')-uridine 3'-monophosphate
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Identification
- Generic Name
- Adenylyl-(3'-5')-uridine 3'-monophosphate
- DrugBank Accession Number
- DB01792
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 653.3872
Monoisotopic: 653.088386189 - Chemical Formula
- C19H25N7O15P2
- Synonyms
- Adenylyl-(3'-5')-3'-uridylic acid
- Adenylyl-3'-5'-phospho-uridine-3'-monophosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDiphtheria toxin Not Available Corynephage omega - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (3'->5')-dinucleotides and analogues
- Sub Class
- (3'->5')-dinucleotides
- Direct Parent
- (3'->5')-dinucleotides
- Alternative Parents
- Pyrimidine ribonucleoside 3',5'-bisphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Monoalkyl phosphates / Dialkyl phosphates / Aminopyrimidines and derivatives / Pyrimidones show 16 more
- Substituents
- (3'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl phosphate show 37 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 1985-21-3
- InChI Key
- FZCSEXOMUJFOHQ-KPKSGTNCSA-N
- InChI
- InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 164908
- PubChem Substance
- 46508572
- ChemSpider
- 144575
- ZINC
- ZINC000024469737
- PDBe Ligand
- APU
- PDB Entries
- 1ddt / 1dtp / 1f0l / 1mdt / 8g0g
Clinical Trials
- Clinical Trials
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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 logP -6.4 Chemaxon pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.88 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 320.7 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.73 m3·mol-1 Chemaxon Polarizability 52.77 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 + 0.5765 Blood Brain Barrier + 0.9409 Caco-2 permeable - 0.7537 P-glycoprotein substrate Non-substrate 0.5965 P-glycoprotein inhibitor I Non-inhibitor 0.8737 P-glycoprotein inhibitor II Non-inhibitor 0.9515 Renal organic cation transporter Non-inhibitor 0.9225 CYP450 2C9 substrate Non-substrate 0.7501 CYP450 2D6 substrate Non-substrate 0.842 CYP450 3A4 substrate Non-substrate 0.5488 CYP450 1A2 substrate Non-inhibitor 0.8704 CYP450 2C9 inhibitor Non-inhibitor 0.8821 CYP450 2D6 inhibitor Non-inhibitor 0.9017 CYP450 2C19 inhibitor Non-inhibitor 0.8896 CYP450 3A4 inhibitor Non-inhibitor 0.6969 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8719 Ames test Non AMES toxic 0.8666 Carcinogenicity Non-carcinogens 0.8548 Biodegradation Not ready biodegradable 0.9803 Rat acute toxicity 2.5366 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9665 hERG inhibition (predictor II) Non-inhibitor 0.6867
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.9903678 predictedDarkChem Lite v0.1.0 [M-H]- 204.26813 predictedDeepCCS 1.0 (2019) [M+H]+ 247.9173678 predictedDarkChem Lite v0.1.0 [M+H]+ 206.16356 predictedDeepCCS 1.0 (2019) [M+Na]+ 247.3853678 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.94518 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDiphtheria toxin
- Kind
- Protein
- Organism
- Corynephage omega
- Pharmacological action
- Unknown
- General Function
- Diphtheria toxin, produced by a phage infecting Corynebacterium diphtheriae, is a proenzyme that, after activation, catalyzes the covalent attachment of the ADP ribose moiety of NAD to elongation factor 2. Fragment A is responsible for enzymatic ADP-ribosylation of elongation factor 2, while fragment B is responsible for binding of toxin to cell receptors and entry of fragment A.
- Specific Function
- NAD+-diphthamide ADP-ribosyltransferase activity
- Gene Name
- Not Available
- Uniprot ID
- P00587
- Uniprot Name
- Diphtheria toxin
- Molecular Weight
- 60814.155 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52