Adenosine disphosphate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Adenosine disphosphate
DrugBank Accession Number
DB16833
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 427.203
Monoisotopic: 427.029415699
Chemical Formula
C10H15N5O10P2
Synonyms
  • ADP

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
61D2G4IYVH
CAS number
58-64-0
InChI Key
XTWYTFMLZFPYCI-KQYNXXCUSA-N
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(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]phosphonic acid
SMILES
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

References

General References
Not Available
Human Metabolome Database
HMDB0001341
KEGG Compound
C00008
ChemSpider
5800
BindingDB
50368125
ChEBI
16761
ChEMBL
CHEMBL14830
ZINC
ZINC000012360703
PDBe Ligand
ADP
PDB Entries
13pk / 1a6e / 1a9x / 1am1 / 1amw / 1ao0 / 1aon / 1atr / 1ats / 1b4s
show 3578 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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.27 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.8Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.77Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area232.6 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity84.94 m3·mol-1Chemaxon
Polarizability34.18 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0010900000-b38c6c392a024392eacb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-2e0c15aeee1b8ea247aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f81-0759000000-87a2c2a34f87d68fcdc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6112900000-53caa696ebec78f6f47a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-0bb5dfb871c59581b0f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9302000000-2c7063083d3d8bf320fe
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]-206.7525808
predicted
DarkChem Lite v0.1.0
[M-H]-191.3669808
predicted
DarkChem Lite v0.1.0
[M-H]-210.6920808
predicted
DarkChem Lite v0.1.0
[M-H]-163.1942
predicted
DeepCCS 1.0 (2019)
[M+H]+206.5668808
predicted
DarkChem Lite v0.1.0
[M+H]+191.3690808
predicted
DarkChem Lite v0.1.0
[M+H]+210.7280808
predicted
DarkChem Lite v0.1.0
[M+H]+165.73842
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.2242808
predicted
DarkChem Lite v0.1.0
[M+Na]+192.2941808
predicted
DarkChem Lite v0.1.0
[M+Na]+210.7520808
predicted
DarkChem Lite v0.1.0
[M+Na]+173.47343
predicted
DeepCCS 1.0 (2019)

Drug created at July 18, 2022 16:20 / Updated at December 01, 2022 11:31