Tetrahydrodeoxyuridine

Identification

Name
Tetrahydrodeoxyuridine
Accession Number
DB03562  (EXPT03059)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 230.2179
Monoisotopic: 230.090271568
Chemical Formula
C9H14N2O5
InChI Key
XMJRLEURHMTTRX-FWHJPCMOSA-N
InChI
InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1
IUPAC Name
4-hydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,5,6-tetrahydropyrimidin-2-one
SMILES
[H][[email protected]]1(O)CC([H])(O[[email protected]]1([H])CO)N1CCC(O)=NC1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytidine deaminaseNot AvailableBacillus subtilis (strain 168)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289468
PubChem Substance
46507365
ChemSpider
4451430
HET
THU
PDB Entries
1jtk / 1uwz / 1ux0 / 1ux1

Clinical Trials

Clinical Trials
Not Available

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 Solubility39.2 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.5ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.59 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.15 m3·mol-1ChemAxon
Polarizability21.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8309
Blood Brain Barrier+0.6545
Caco-2 permeable-0.7782
P-glycoprotein substrateNon-substrate0.598
P-glycoprotein inhibitor INon-inhibitor0.6964
P-glycoprotein inhibitor IINon-inhibitor0.6808
Renal organic cation transporterNon-inhibitor0.8323
CYP450 2C9 substrateNon-substrate0.8154
CYP450 2D6 substrateNon-substrate0.8624
CYP450 3A4 substrateNon-substrate0.5489
CYP450 1A2 substrateNon-inhibitor0.9478
CYP450 2C9 inhibitorNon-inhibitor0.9318
CYP450 2D6 inhibitorNon-inhibitor0.9401
CYP450 2C19 inhibitorNon-inhibitor0.9321
CYP450 3A4 inhibitorNon-inhibitor0.9765
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9656
Ames testNon AMES toxic0.572
CarcinogenicityNon-carcinogens0.8882
BiodegradationReady biodegradable0.6271
Rat acute toxicity1.9529 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8593
hERG inhibition (predictor II)Non-inhibitor0.7438
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
Gene Name
cdd
Uniprot ID
P19079
Uniprot Name
Cytidine deaminase
Molecular Weight
14853.885 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:15