3'-deoxy-3'-aminothymidine monophosphate

Identification

Generic Name
3'-deoxy-3'-aminothymidine monophosphate
DrugBank Accession Number
DB03233
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 321.2237
Monoisotopic: 321.072586393
Chemical Formula
C10H16N3O7P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate kinaseNot AvailableHumans
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 pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyrimidones
Alternative Parents
Monoalkyl phosphates / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Lactams / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Alkyl phosphate / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monoalkyl phosphate / Organic nitrogen compound
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
42214-32-4
InChI Key
BQZMHQZNZNBJNF-XLPZGREQSA-N
InChI
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
IUPAC Name
{[(2S,3S,5R)-3-amino-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H]N([H])[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(C)C(=O)N([H])C1=O

References

General References
Not Available
PubChem Compound
162501
PubChem Substance
46507265
ChemSpider
142676
ChEMBL
CHEMBL1160597
ZINC
ZINC000006069512
PDBe Ligand
NYM
PDB Entries
1nmz / 363d

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 Solubility5.61 mg/mLALOGPS
logP-1.6ALOGPS
logP-2Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.26Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area154.91 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.26 m3·mol-1Chemaxon
Polarizability27.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5206
Blood Brain Barrier+0.6074
Caco-2 permeable-0.8131
P-glycoprotein substrateNon-substrate0.6073
P-glycoprotein inhibitor INon-inhibitor0.8609
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.93
CYP450 2C9 substrateNon-substrate0.6766
CYP450 2D6 substrateNon-substrate0.8522
CYP450 3A4 substrateSubstrate0.5135
CYP450 1A2 substrateNon-inhibitor0.9124
CYP450 2C9 inhibitorNon-inhibitor0.9017
CYP450 2D6 inhibitorNon-inhibitor0.9169
CYP450 2C19 inhibitorNon-inhibitor0.8963
CYP450 3A4 inhibitorNon-inhibitor0.8854
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9576
Ames testNon AMES toxic0.6489
CarcinogenicityNon-carcinogens0.831
BiodegradationNot ready biodegradable0.7901
Rat acute toxicity2.2856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9635
hERG inhibition (predictor II)Non-inhibitor0.8186
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-MSsplash10-0002-9500000000-2a651b237c84f2a4d160
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-5649000000-c5e776c5f661657a58c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-516882fe329bc86ec56a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0032-9600000000-5065771684ab0e316573
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9010000000-020b9b77ee97c810b35b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0560-4900000000-2c310230843f7834a5bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9130000000-11d01262ea26efcf0278
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]-186.1401162
predicted
DarkChem Lite v0.1.0
[M-H]-161.42952
predicted
DeepCCS 1.0 (2019)
[M+H]+186.7979162
predicted
DarkChem Lite v0.1.0
[M+H]+163.82529
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.8264162
predicted
DarkChem Lite v0.1.0
[M+Na]+170.21681
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Uridylate kinase activity
Specific Function
Catalyzes the conversion of dTMP to dTDP.
Gene Name
DTYMK
Uniprot ID
P23919
Uniprot Name
Thymidylate kinase
Molecular Weight
23819.105 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52