You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name2',3'-Dideoxyadenosine-5'-Triphosphate
Accession NumberDB02189  (EXPT01104)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 475.1822
Monoisotopic: 475.005915915
Chemical FormulaC10H16N5O11P3
InChI KeyOAKPWEUQDVLTCN-NKWVEPMBSA-N
InChI
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
IUPAC Name
({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine 2',3'-dideoxyribonucleoside Triphosphates
Alternative parentsOrganic Pyrophosphates; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; Organophosphate Esters; Organic Phosphoric Acids; N-substituted Imidazoles; Primary Aromatic Amines; Oxolanes; Tetrahydrofurans; Ethers; Polyamines
Substituentsorganic pyrophosphate; imidazopyrimidine; purine; aminopyrimidine; phosphoric acid ester; primary aromatic amine; n-substituted imidazole; organic phosphate; pyrimidine; imidazole; azole; tetrahydrofuran; oxolane; polyamine; ether; primary amine; organonitrogen compound; amine
Classification descriptionThis compound belongs to the purine 2',3'-dideoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking an hydroxyl group at positions 2 and 3.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.6798
Blood Brain Barrier + 0.931
Caco-2 permeable - 0.6928
P-glycoprotein substrate Non-substrate 0.6559
P-glycoprotein inhibitor I Non-inhibitor 0.8789
P-glycoprotein inhibitor II Non-inhibitor 0.9357
Renal organic cation transporter Non-inhibitor 0.8885
CYP450 2C9 substrate Non-substrate 0.8886
CYP450 2D6 substrate Non-substrate 0.8206
CYP450 3A4 substrate Non-substrate 0.5672
CYP450 1A2 substrate Non-inhibitor 0.8207
CYP450 2C9 substrate Non-inhibitor 0.8358
CYP450 2D6 substrate Non-inhibitor 0.8917
CYP450 2C19 substrate Non-inhibitor 0.8174
CYP450 3A4 substrate Non-inhibitor 0.8305
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8612
Ames test Non AMES toxic 0.5912
Carcinogenicity Non-carcinogens 0.8722
Biodegradation Not ready biodegradable 0.9467
Rat acute toxicity 2.4989 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9208
hERG inhibition (predictor II) Non-inhibitor 0.7203
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.05ALOGPS
logP-0.44ALOGPS
logP-4.6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)5.01ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area238.67 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity93.51 m3·mol-1ChemAxon
Polarizability36.83 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound65304
PubChem Substance46506011
ChemSpider1416
BindingDB50164644
IUPHAR1709
Guide to Pharmacology1709
HETDAD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. DNA nucleotidylexotransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
DNA nucleotidylexotransferase P04053 Details

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. Pubmed
  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. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17