THYMIDINE-5'-THIOPHOSPHATE

Identification

Generic Name
THYMIDINE-5'-THIOPHOSPHATE
DrugBank Accession Number
DB08432
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 338.274
Monoisotopic: 338.033758046
Chemical Formula
C10H15N2O7PS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDNA polymerase INot AvailableEscherichia coli (strain K12)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleosides
Sub Class
Pyrimidine 2'-deoxyribonucleosides
Direct Parent
Pyrimidine 2'-deoxyribonucleosides
Alternative Parents
Pyrimidones / Thiophosphate monoesters / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds
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Substituents
Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OJRKJKYGUAALCJ-XLPZGREQSA-N
InChI
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioic acid
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=S)N1C=C(C)C(=O)NC1=O

References

General References
Not Available
PubChem Compound
10019998
PubChem Substance
99444903
ChemSpider
8195571
PDBe Ligand
PST
PDB Entries
1krp / 1ksp / 219d / 6lff / 6u6z / 6vrd / 6ycs / 7n3y / 7zvn / 7zvx
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility3.01 mg/mLALOGPS
logP-0.58ALOGPS
logP-0.35Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)1.82Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area128.56 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity74.28 m3·mol-1Chemaxon
Polarizability29.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.589
Blood Brain Barrier+0.6984
Caco-2 permeable-0.7317
P-glycoprotein substrateNon-substrate0.6969
P-glycoprotein inhibitor INon-inhibitor0.7402
P-glycoprotein inhibitor IINon-inhibitor0.9898
Renal organic cation transporterNon-inhibitor0.9178
CYP450 2C9 substrateNon-substrate0.5423
CYP450 2D6 substrateNon-substrate0.8293
CYP450 3A4 substrateSubstrate0.5198
CYP450 1A2 substrateNon-inhibitor0.834
CYP450 2C9 inhibitorNon-inhibitor0.7848
CYP450 2D6 inhibitorNon-inhibitor0.8898
CYP450 2C19 inhibitorNon-inhibitor0.804
CYP450 3A4 inhibitorNon-inhibitor0.5862
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8954
Ames testNon AMES toxic0.6157
CarcinogenicityNon-carcinogens0.7199
BiodegradationNot ready biodegradable0.8046
Rat acute toxicity2.4921 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9589
hERG inhibition (predictor II)Non-inhibitor0.7528
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-MSsplash10-01tc-5900000000-83525717fa1adf523bf3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-1349000000-c34bd6fe05009ee0daa6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-9fe375d78fef2b3f053d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-055b-9500000000-b833dcbe925d50ceffa8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9120000000-f3208460151f5fed1f7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-c117867a0b35c8a56dbd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9470000000-51f9ed3c90c9ce27d56d
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]-163.94456
predicted
DeepCCS 1.0 (2019)
[M+H]+166.34042
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.42906
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Dna-directed dna polymerase activity
Specific Function
In addition to polymerase activity, this DNA polymerase exhibits 3' to 5' and 5' to 3' exonuclease activity. It is able to utilize nicked circular duplex DNA as a template and can unwind the parent...
Gene Name
polA
Uniprot ID
P00582
Uniprot Name
DNA polymerase I
Molecular Weight
103117.145 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52