2',3'-Dideoxycytidine-5'-Monophosphate
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Identification
- Generic Name
- 2',3'-Dideoxycytidine-5'-Monophosphate
- DrugBank Accession Number
- DB02883
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 291.1977
Monoisotopic: 291.062021707 - Chemical Formula
- C9H14N3O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytidylate kinase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 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 / Aminopyrimidines and derivatives / Imidolactams / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam / Monoalkyl phosphate show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, deoxycytidine phosphate (CHEBI:42176)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X9M2W80KR9
- CAS number
- Not Available
- InChI Key
- RAJMXAZJKUGYGW-POYBYMJQSA-N
- InChI
- InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
- IUPAC Name
- {[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](COP(O)(O)=O)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446696
- PubChem Substance
- 46509107
- ChemSpider
- 393986
- BindingDB
- 50349537
- ChEMBL
- CHEMBL1232305
- ZINC
- ZINC000001611080
- PDBe Ligand
- DOC
- PDB Entries
- 1bpy / 1ig9 / 1kdt / 1mq3 / 1q9x / 1q9y / 1t3n / 1tkd / 1x9n / 1zet … show 246 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 11.2 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.3 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) 4.41 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 134.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.11 m3·mol-1 Chemaxon Polarizability 25.17 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 - 0.5282 Blood Brain Barrier + 0.9562 Caco-2 permeable - 0.7303 P-glycoprotein substrate Non-substrate 0.753 P-glycoprotein inhibitor I Non-inhibitor 0.8857 P-glycoprotein inhibitor II Non-inhibitor 0.972 Renal organic cation transporter Non-inhibitor 0.8843 CYP450 2C9 substrate Non-substrate 0.8111 CYP450 2D6 substrate Non-substrate 0.8396 CYP450 3A4 substrate Non-substrate 0.5352 CYP450 1A2 substrate Non-inhibitor 0.8822 CYP450 2C9 inhibitor Non-inhibitor 0.8472 CYP450 2D6 inhibitor Non-inhibitor 0.8949 CYP450 2C19 inhibitor Non-inhibitor 0.8268 CYP450 3A4 inhibitor Non-inhibitor 0.8423 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9282 Ames test Non AMES toxic 0.5664 Carcinogenicity Non-carcinogens 0.8801 Biodegradation Not ready biodegradable 0.8563 Rat acute toxicity 2.3524 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9257 hERG inhibition (predictor II) Non-inhibitor 0.8054
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Targets

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1. DetailsCytidylate kinase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Cytidylate kinase activity
- Specific Function
- ATP, dATP, and GTP are equally effective as phosphate donors. CMP and dCMP are the best phosphate acceptors.
- Gene Name
- cmk
- Uniprot ID
- P0A6I0
- Uniprot Name
- Cytidylate kinase
- Molecular Weight
- 24746.03 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52