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Identification
Name6-Hydroxyuridine-5'-Phosphate
Accession NumberDB02890  (EXPT00724)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 340.1807
Monoisotopic: 340.030781158
Chemical FormulaC9H13N2O10P
InChI KeyInChIKey=UDOBICLZEKUKCV-YHSFNTFWSA-N
InChI
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
IUPAC Name
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPyrimidine Ribonucleoside Monophosphates
Alternative parentsPyrimidones; Organophosphate Esters; Hydropyrimidines; Organic Phosphoric Acids; Tetrahydrofurans; Oxolanes; 1,2-Diols; Secondary Alcohols; Ethers; Polyamines
Substituentspyrimidone; phosphoric acid ester; organic phosphate; hydropyrimidine; pyrimidine; oxolane; tetrahydrofuran; secondary alcohol; 1,2-diol; polyamine; ether; alcohol; organonitrogen compound; amine
Classification descriptionThis compound belongs to the pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
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 - 0.9556
Blood Brain Barrier + 0.7546
Caco-2 permeable - 0.8073
P-glycoprotein substrate Non-substrate 0.7589
P-glycoprotein inhibitor I Non-inhibitor 0.8744
P-glycoprotein inhibitor II Non-inhibitor 0.9663
Renal organic cation transporter Non-inhibitor 0.9495
CYP450 2C9 substrate Non-substrate 0.6515
CYP450 2D6 substrate Non-substrate 0.853
CYP450 3A4 substrate Non-substrate 0.5684
CYP450 1A2 substrate Non-inhibitor 0.8879
CYP450 2C9 substrate Non-inhibitor 0.9131
CYP450 2D6 substrate Non-inhibitor 0.9021
CYP450 2C19 substrate Non-inhibitor 0.8878
CYP450 3A4 substrate Non-inhibitor 0.9193
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9549
Ames test Non AMES toxic 0.897
Carcinogenicity Non-carcinogens 0.9069
Biodegradation Ready biodegradable 0.5964
Rat acute toxicity 2.1803 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9708
hERG inhibition (predictor II) Non-inhibitor 0.7504
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.04e+01 g/lALOGPS
logP-2ALOGPS
logP-2.4ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)1.23ChemAxon
pKa (strongest basic)-3.7ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count9ChemAxon
hydrogen donor count6ChemAxon
polar surface area186.09ChemAxon
rotatable bond count4ChemAxon
refractivity74.72ChemAxon
polarizability27.22ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936519
PubChem Substance46506460
HETBMP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Uridine 5'-monophosphate synthase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Uridine 5'-monophosphate synthase P11172 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

2. Orotidine 5'-phosphate decarboxylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Orotidine 5'-phosphate decarboxylase P08244 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19