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3,4-Dihydro-2'-deoxyuridine-5'-monophosphate

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Identification

Generic Name
3,4-Dihydro-2'-deoxyuridine-5'-monophosphate
DrugBank Accession Number
DB04280
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 310.1978
Monoisotopic: 310.056601978
Chemical Formula
C9H15N2O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDeoxycytidylate deaminaseNot AvailableEnterobacteria phage T4
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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Monosaccharide phosphates / Pyrimidones / Monoalkyl phosphates / Hydropyrimidines / Tetrahydrofurans / Ureas / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Alkanolamines
show 4 more
Substituents
1,2,3,4-tetrahydropyrimidine / Alcohol / Aliphatic heteromonocyclic compound / Alkanolamine / Alkyl phosphate / Azacycle / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Hydropyrimidine
show 16 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ILSIYJVILUIVPM-LXGUWJNJSA-N
InChI
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-[(4R)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H]N1[C@H](O)C=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C1=O

References

General References
Not Available
PubChem Compound
449076
PubChem Substance
46505026
ChemSpider
395700
ZINC
ZINC000005850864
PDBe Ligand
DDN
PDB Entries
1vq2 / 2hvw / 7uxd

Clinical Trials

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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 Solubility9.82 mg/mLALOGPS
logP-2.3ALOGPS
logP-1.9Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.23Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area148.79 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity62.8 m3·mol-1Chemaxon
Polarizability26.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6655
Blood Brain Barrier+0.8378
Caco-2 permeable-0.7191
P-glycoprotein substrateNon-substrate0.6302
P-glycoprotein inhibitor INon-inhibitor0.609
P-glycoprotein inhibitor IINon-inhibitor0.9065
Renal organic cation transporterNon-inhibitor0.9156
CYP450 2C9 substrateNon-substrate0.6926
CYP450 2D6 substrateNon-substrate0.8432
CYP450 3A4 substrateSubstrate0.5057
CYP450 1A2 substrateNon-inhibitor0.8458
CYP450 2C9 inhibitorNon-inhibitor0.8601
CYP450 2D6 inhibitorNon-inhibitor0.9131
CYP450 2C19 inhibitorNon-inhibitor0.8328
CYP450 3A4 inhibitorNon-inhibitor0.9255
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9568
Ames testNon AMES toxic0.6039
CarcinogenicityNon-carcinogens0.8646
BiodegradationNot ready biodegradable0.7347
Rat acute toxicity2.4559 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.941
hERG inhibition (predictor II)Non-inhibitor0.891
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-MSsplash10-0005-9720000000-1dfbd47408bbcdb2ca99
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-9565000000-95e31792de622354cb2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6s-9005000000-32cd745ac4d6d4459b3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9510000000-ba57ea9320d0282d27cf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9010000000-7aba48d0fe7b6db1dcfd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9010000000-e85bd0fe2ab1fcfd133b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9800000000-e478a67fddc438aba41e
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]-156.47168
predicted
DeepCCS 1.0 (2019)
[M+H]+158.56593
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.47844
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Deoxycytidylate deaminase
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Supplies the nucleotide substrate for thymidylate synthetase.
Gene Name
CD
Uniprot ID
P16006
Uniprot Name
Deoxycytidylate deaminase
Molecular Weight
21197.94 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