Identification
Name2',3'-Dideoxythymidine-5'-Monophosphate
Accession NumberDB03150  (EXPT00113)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 306.2091
Monoisotopic: 306.061687356
Chemical FormulaC10H15N2O7P
InChI KeyWVNRRNJFRREKAR-JGVFFNPUSA-N
InChI
InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
IUPAC Name
{[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
CC1=CN([[email protected]]2CC[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Thymidylate kinaseProteinunknownNot AvailableHumanP23919 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.52 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.53ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.31ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area125.4 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.49 m3·mol-1ChemAxon
Polarizability26.7 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7498
Blood Brain Barrier+0.7607
Caco-2 permeable-0.7748
P-glycoprotein substrateNon-substrate0.6493
P-glycoprotein inhibitor INon-inhibitor0.7813
P-glycoprotein inhibitor IINon-inhibitor0.9592
Renal organic cation transporterNon-inhibitor0.8597
CYP450 2C9 substrateNon-substrate0.624
CYP450 2D6 substrateNon-substrate0.8522
CYP450 3A4 substrateSubstrate0.5523
CYP450 1A2 substrateNon-inhibitor0.8804
CYP450 2C9 inhibitorNon-inhibitor0.842
CYP450 2D6 inhibitorNon-inhibitor0.8977
CYP450 2C19 inhibitorNon-inhibitor0.8208
CYP450 3A4 inhibitorNon-inhibitor0.767
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8553
Ames testNon AMES toxic0.5879
CarcinogenicityNon-carcinogens0.8751
BiodegradationNot ready biodegradable0.5594
Rat acute toxicity2.3333 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8685
hERG inhibition (predictor II)Non-inhibitor0.7046
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrimidine 2',3'-dideoxyribonucleoside monophosphates. These are pyrimidine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.
KingdomChemical entities
Super ClassOrganic compounds
ClassNucleosides, nucleotides, and analogues
Sub ClassPyrimidine nucleotides
Direct ParentPyrimidine 2',3'-dideoxyribonucleoside monophosphates
Alternative ParentsPyrimidones / Monoalkyl phosphates / Hydropyrimidines / Vinylogous amides / Oxolanes / Heteroaromatic compounds / Ureas / Lactams / Oxacyclic compounds / Azacyclic compounds
SubstituentsPyrimidine 2',3'-dideoxyribonucleoside monophosphate / Pyrimidone / Monoalkyl phosphate / Hydropyrimidine / Organic phosphoric acid derivative / Phosphoric acid ester / Pyrimidine / Alkyl phosphate / Oxolane / Heteroaromatic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsthymidine phosphate, pyrimidine 2',3'-dideoxyribonucleoside monophosphate (CHEBI:39789 )

Targets

Kind
Protein
Organism
Human
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. [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 June 11, 2017 20:45