Adenosine-5'-Propylphosphate

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
TargetActionsOrganism
UAcetyl-coenzyme A synthetaseNot AvailableSalmonella 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
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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
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Substituents
1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl phosphate
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.98 mg/mLALOGPS
logP-2.4ALOGPS
logP-3Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.91Chemaxon
pKa (Strongest Basic)3.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area175.07 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity87.82 m3·mol-1Chemaxon
Polarizability35.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8289
Blood Brain Barrier+0.7273
Caco-2 permeable-0.708
P-glycoprotein substrateNon-substrate0.5331
P-glycoprotein inhibitor INon-inhibitor0.8134
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9491
CYP450 2C9 substrateNon-substrate0.8701
CYP450 2D6 substrateNon-substrate0.8248
CYP450 3A4 substrateSubstrate0.509
CYP450 1A2 substrateNon-inhibitor0.8033
CYP450 2C9 inhibitorNon-inhibitor0.8609
CYP450 2D6 inhibitorNon-inhibitor0.8454
CYP450 2C19 inhibitorNon-inhibitor0.8288
CYP450 3A4 inhibitorNon-inhibitor0.859
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8924
Ames testNon AMES toxic0.7405
CarcinogenicityNon-carcinogens0.9266
BiodegradationNot ready biodegradable0.9893
Rat acute toxicity2.3921 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8886
hERG inhibition (predictor II)Non-inhibitor0.7372
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0089000000-a09bec7fc8bbc7e50f45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-9106000000-58a07a38f9b2241f03a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0980000000-e9746797c01ff612fc43
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001000000-e7d5693f48e5ced3ff9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2901000000-c3e172b0ce58d1435723
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9200000000-54fb13eda94ee09157bd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.51375
predicted
DeepCCS 1.0 (2019)
[M+H]+178.90463
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.96489
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52