NAV

Tetrahydrouridine

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

Identification

Generic Name
Tetrahydrouridine
DrugBank Accession Number
DB12484
Background

Tetrahydrouridine has been used in trials studying the treatment of Neoplasms, Lung Neoplasms, Breast Neoplasms, Sickle Cell Disease, and Head and Neck Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 248.235
Monoisotopic: 248.100836243
Chemical Formula
C9H16N2O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidine nucleosides. These are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleosides
Sub Class
Not Available
Direct Parent
Pyrimidine nucleosides
Alternative Parents
Glycosylamines / Pentoses / Pyrimidones / Diazinanes / Tetrahydrofurans / Ureas / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Alkanolamines
show 5 more
Substituents
1,3-diazinane / Alcohol / Aliphatic heteromonocyclic compound / Alkanolamine / Azacycle / Carbonic acid derivative / Carbonyl group / Glycosyl compound / Hydrocarbon derivative / Monosaccharide
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0NIZ8H6OL8
CAS number
18771-50-1
InChI Key
UCKYOOZPSJFJIZ-XVKVHKPRSA-N
InChI
InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5?,6-,7-,8-/m1/s1
IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(O)NC1=O

References

General References
Not Available
PubChem Compound
29243
PubChem Substance
347828722
ChemSpider
27196
BindingDB
50421666
ChEMBL
CHEMBL2311128

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentLung Cancer / Non-Small Cell Lung Cancer (NSCLC)1
2CompletedTreatmentBreast Neoplasms / Head and Neck Neoplasms / Lung Neoplasm / Urinary Bladder Neoplasms1
2RecruitingTreatmentSickle Cell Disease (SCD)1
1CompletedOtherHealthy Volunteers (HV)2
1CompletedTreatmentAdult Acute Myeloid Leukemia / Previously treated Myelodysplastic Syndromes (MDS) / Primary Myelodysplastic Syndromes (MDS) / Recurrent Adult Acute Myeloid Leukemia / Secondary Acute Myeloid Leukemia (Secondary AML, sAML) / Secondary Myelodysplastic Syndromes / Untreated Adult Acute Myeloid Leukemia1

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 Solubility209.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.7Chemaxon
logS-0.07ALOGPS
pKa (Strongest Acidic)11.47Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area122.49 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity53.04 m3·mol-1Chemaxon
Polarizability23.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fu-7930000000-0ac2c4c19d267f025017
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9370000000-16e51aff1cbaa1fe5230
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-5290000000-cc3576888491d109c9d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-4f29f4c766cf69282c46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9110000000-c2dd69f9bc32d5b339ab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-6910000000-445d5c9176e7efcc35ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9800000000-ef738187ca39a3b934be
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]-156.1343
predicted
DeepCCS 1.0 (2019)
[M+H]+158.53017
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.44269
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:33 / Updated at June 12, 2020 16:53