NAV

Adenosine-5'-Pentaphosphate

Identification

Generic Name
Adenosine-5'-Pentaphosphate
DrugBank Accession Number
DB02738
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 667.1408
Monoisotopic: 666.928405979
Chemical Formula
C10H18N5O19P5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDiadenosine hexaphosphate hydrolaseNot AvailableThermus thermophilus
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 polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside polyphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds
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Substituents
1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
adenosine 5'-phosphate, nucleoside pentaphosphate (CHEBI:40096)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WYJWVZZCMBUPSP-KQYNXXCUSA-N
InChI
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/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}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

References

General References
Not Available
Human Metabolome Database
HMDB0059647
PubChem Compound
193491
PubChem Substance
46506020
ChemSpider
167906
ChEBI
40096
ZINC
ZINC000058632138
PDBe Ligand
5FA
PDB Entries
1vc8 / 5xd1 / 5xd2 / 6pvv / 7auq

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 Solubility5.58 mg/mLALOGPS
logP0.44ALOGPS
logP-6.1Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.22Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-6Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area372.19 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity117.56 m3·mol-1Chemaxon
Polarizability47.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8672
Blood Brain Barrier+0.9035
Caco-2 permeable-0.7475
P-glycoprotein substrateNon-substrate0.6692
P-glycoprotein inhibitor INon-inhibitor0.8983
P-glycoprotein inhibitor IINon-inhibitor0.9763
Renal organic cation transporterNon-inhibitor0.9571
CYP450 2C9 substrateNon-substrate0.8379
CYP450 2D6 substrateNon-substrate0.8363
CYP450 3A4 substrateNon-substrate0.5673
CYP450 1A2 substrateNon-inhibitor0.8908
CYP450 2C9 inhibitorNon-inhibitor0.9403
CYP450 2D6 inhibitorNon-inhibitor0.9005
CYP450 2C19 inhibitorNon-inhibitor0.9352
CYP450 3A4 inhibitorNon-inhibitor0.9375
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.976
Ames testNon AMES toxic0.8933
CarcinogenicityNon-carcinogens0.9165
BiodegradationNot ready biodegradable0.9645
Rat acute toxicity2.5022 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9727
hERG inhibition (predictor II)Non-inhibitor0.8159
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054t-2431922000-2036d2f3b552dc7a85b1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000009000-dce6e19a19ddaa4c76c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000009000-84af92c7b933022e8d70
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0100059000-496a4ddf0d850893da30
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0101029000-3e378afba62cbf671fc1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0904420000-476435b3fd8fae7232db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0apr-0849057000-714acdbcdcaca0891b69
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-260.6372359
predicted
DarkChem Lite v0.1.0
[M-H]-246.7816359
predicted
DarkChem Lite v0.1.0
[M-H]-196.82368
predicted
DeepCCS 1.0 (2019)
[M+H]+262.9793359
predicted
DarkChem Lite v0.1.0
[M+H]+246.1916359
predicted
DarkChem Lite v0.1.0
[M+H]+198.5642
predicted
DeepCCS 1.0 (2019)
[M+Na]+261.2781359
predicted
DarkChem Lite v0.1.0
[M+Na]+246.0796359
predicted
DarkChem Lite v0.1.0
[M+Na]+204.63828
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Diadenosine hexaphosphate hydrolase
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Specifically hydrolyzes (di)adenosine polyphosphates but not ATP or diadenosine triphosphate, generating ATP as the product. Diadenosine hexaphosphate (Ap6A) is the preferred substrate and its hydr...
Gene Name
ndx1
Uniprot ID
Q75UV1
Uniprot Name
Diadenosine hexaphosphate hydrolase
Molecular Weight
14170.205 Da

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:46