Adenosine-5'-Propylphosphate
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Identification
- Generic Name
- Adenosine-5'-Propylphosphate
- DrugBank Accession Number
- DB03230
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 389.301
Monoisotopic: 389.110034531 - Chemical Formula
- C13H20N5O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetyl-coenzyme A synthetase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 / Aminopyrimidines and derivatives / Dialkyl phosphates / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Tetrahydrofurans show 8 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl phosphate show 29 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
- XAMXMSZRQHPMRX-QYVSTXNMSA-N
- InChI
- InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propoxy)phosphinic acid
- SMILES
- [H][C@]1(COP(O)(=O)OCCC)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
- 447832
- PubChem Substance
- 46507162
- ChemSpider
- 394810
- ZINC
- ZINC000015894146
- PDBe Ligand
- PRX
- PDB Entries
- 1pg3 / 1pg4 / 2p20 / 2p2b / 2p2j / 2p2m / 2p2q / 5ifi / 5k85 / 7kcp … show 3 more
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 2.98 mg/mL ALOGPS logP -2.4 ALOGPS logP -3 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.91 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 175.07 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 87.82 m3·mol-1 Chemaxon Polarizability 35.45 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8289 Blood Brain Barrier + 0.7273 Caco-2 permeable - 0.708 P-glycoprotein substrate Non-substrate 0.5331 P-glycoprotein inhibitor I Non-inhibitor 0.8134 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.9491 CYP450 2C9 substrate Non-substrate 0.8701 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Substrate 0.509 CYP450 1A2 substrate Non-inhibitor 0.8033 CYP450 2C9 inhibitor Non-inhibitor 0.8609 CYP450 2D6 inhibitor Non-inhibitor 0.8454 CYP450 2C19 inhibitor Non-inhibitor 0.8288 CYP450 3A4 inhibitor Non-inhibitor 0.859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8924 Ames test Non AMES toxic 0.7405 Carcinogenicity Non-carcinogens 0.9266 Biodegradation Not ready biodegradable 0.9893 Rat acute toxicity 2.3921 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8886 hERG inhibition (predictor II) Non-inhibitor 0.7372
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-0089000000-a09bec7fc8bbc7e50f45 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-9106000000-58a07a38f9b2241f03a3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0980000000-e9746797c01ff612fc43 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-e7d5693f48e5ced3ff9f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2901000000-c3e172b0ce58d1435723 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9200000000-54fb13eda94ee09157bd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.51375 predictedDeepCCS 1.0 (2019) [M+H]+ 178.90463 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.96489 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcetyl-coenzyme A synthetase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the conversion of acetate into acetyl-CoA (AcCoA), an essential intermediate at the junction of anabolic and catabolic pathways. Acs undergoes a two-step reaction. In the first half react...
- Gene Name
- acs
- Uniprot ID
- Q8ZKF6
- Uniprot Name
- Acetyl-coenzyme A synthetase
- Molecular Weight
- 72152.085 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52