2'-Deoxycytidine-5'-Monophosphate
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Identification
- Generic Name
- 2'-Deoxycytidine-5'-Monophosphate
- DrugBank Accession Number
- DB03798
- Background
Deoxycytidine (dihydrogen phosphate). A deoxycytosine nucleotide containing one phosphate group esterified to the deoxyribose moiety in the 2'-,3'- or 5- positions. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 307.1971
Monoisotopic: 307.056936329 - Chemical Formula
- C9H14N3O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Lactobacillus casei UDeoxycytidylate 5-hydroxymethyltransferase Not Available Enterobacteria 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleotides
- Sub Class
- Pyrimidine deoxyribonucleotides
- Direct Parent
- Pyrimidine 2'-deoxyribonucleoside monophosphates
- Alternative Parents
- Pyrimidones / Monoalkyl phosphates / Aminopyrimidines and derivatives / Imidolactams / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 2'-deoxycytidine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-monophosphate (CHEBI:15918) / Deoxyribonucleotides (C00239)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W7A9174XQL
- CAS number
- 1032-65-1
- InChI Key
- NCMVOABPESMRCP-SHYZEUOFSA-N
- InChI
- InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001202
- KEGG Compound
- C00239
- PubChem Compound
- 13945
- PubChem Substance
- 46506941
- ChemSpider
- 13343
- ChEBI
- 15918
- ChEMBL
- CHEMBL374699
- ZINC
- ZINC000003861759
- PDBe Ligand
- DC
- PDB Entries
- 1b5d / 1b5e / 1nja / 1njc / 1nje / 1p3x / 2jat / 2qrn / 3g2r / 4p9c … show 13 more
Clinical Trials
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
Property Value Source Water Solubility 10.9 mg/mL ALOGPS logP -2.1 ALOGPS logP -2 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.15 Chemaxon pKa (Strongest Basic) 4.31 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.91 m3·mol-1 Chemaxon Polarizability 26.2 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6265 Blood Brain Barrier + 0.9534 Caco-2 permeable - 0.7477 P-glycoprotein substrate Non-substrate 0.73 P-glycoprotein inhibitor I Non-inhibitor 0.8898 P-glycoprotein inhibitor II Non-inhibitor 0.9777 Renal organic cation transporter Non-inhibitor 0.9289 CYP450 2C9 substrate Non-substrate 0.8188 CYP450 2D6 substrate Non-substrate 0.8405 CYP450 3A4 substrate Non-substrate 0.545 CYP450 1A2 substrate Non-inhibitor 0.902 CYP450 2C9 inhibitor Non-inhibitor 0.8715 CYP450 2D6 inhibitor Non-inhibitor 0.9106 CYP450 2C19 inhibitor Non-inhibitor 0.8763 CYP450 3A4 inhibitor Non-inhibitor 0.9123 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9587 Ames test Non AMES toxic 0.6365 Carcinogenicity Non-carcinogens 0.8089 Biodegradation Not ready biodegradable 0.8825 Rat acute toxicity 2.3403 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Non-inhibitor 0.8709
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available MS/MS Spectrum - Quattro_QQQ 10V, Positive LC-MS/MS splash10-03di-0900000000-01bb64efeca205daaf6e MS/MS Spectrum - Quattro_QQQ 25V, Positive LC-MS/MS splash10-03di-1900000000-13c56ec900e188e10ddb MS/MS Spectrum - Quattro_QQQ 40V, Positive LC-MS/MS splash10-03di-5900000000-4e6dd8fdc8a4142269a2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable
Targets

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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis.
- Gene Name
- thyA
- Uniprot ID
- P00469
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 36579.235 Da
References
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Not Available
- Gene Name
- 42
- Uniprot ID
- P08773
- Uniprot Name
- Deoxycytidylate 5-hydroxymethyltransferase
- Molecular Weight
- 28489.065 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52