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Identification
Name2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate
Accession NumberDB02573  (EXPT00997)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 540.4238
Monoisotopic: 540.14821095
Chemical FormulaC19H25N8O9P
InChI KeyLYWWDKIADIGKTH-NJTCAMEISA-N
InChI
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1
IUPAC Name
{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1C[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H](C[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](CO)O1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine 2'-deoxyribonucleoside Monophosphates
Alternative parentsPyrimidine Nucleosides and Analogues; Other Disaccharides; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; Pyrimidones; N-substituted Imidazoles; Primary Aromatic Amines; Organic Phosphoric Acids; Organophosphate Esters; Hydropyrimidines; Tetrahydrofurans; Oxolanes; Secondary Alcohols; Primary Alcohols; Ethers; Polyamines
Substituentspentose disaccharide; disaccharide; purine; imidazopyrimidine; aminopyrimidine; pyrimidone; pyrimidine; n-substituted imidazole; hydropyrimidine; organic phosphate; phosphoric acid ester; primary aromatic amine; oxolane; tetrahydrofuran; azole; imidazole; secondary alcohol; primary alcohol; ether; polyamine; organonitrogen compound; primary amine; alcohol; amine
Classification descriptionThis compound belongs to the purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking an hydroxyl group at position 2.
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 + 0.7948
Blood Brain Barrier + 0.9194
Caco-2 permeable - 0.7191
P-glycoprotein substrate Substrate 0.5081
P-glycoprotein inhibitor I Non-inhibitor 0.8184
P-glycoprotein inhibitor II Non-inhibitor 0.9712
Renal organic cation transporter Non-inhibitor 0.8958
CYP450 2C9 substrate Non-substrate 0.8328
CYP450 2D6 substrate Non-substrate 0.8291
CYP450 3A4 substrate Substrate 0.5396
CYP450 1A2 substrate Non-inhibitor 0.8542
CYP450 2C9 substrate Non-inhibitor 0.8447
CYP450 2D6 substrate Non-inhibitor 0.9039
CYP450 2C19 substrate Non-inhibitor 0.8728
CYP450 3A4 substrate Inhibitor 0.5628
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8403
Ames test Non AMES toxic 0.6221
Carcinogenicity Non-carcinogens 0.7616
Biodegradation Not ready biodegradable 0.9887
Rat acute toxicity 2.4349 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9224
hERG inhibition (predictor II) Non-inhibitor 0.6171
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.42ALOGPS
logP-2.3ALOGPS
logP-4.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area242.99 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.81 m3·mol-1ChemAxon
Polarizability50.25 Å3ChemAxon
Number of Rings5ChemAxon
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 Compound46936428
PubChem Substance46508944
ChemSpider3335984
HETCPA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ribonuclease pancreatic

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribonuclease pancreatic P07998 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18