Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2'-Deoxycytidine 5'-triphosphate
- DrugBank Accession Number
- DB03258
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2'-Deoxycytidine 5'-triphosphate (DB03258)
- Weight
- Average: 467.1569
Monoisotopic: 466.989597149 - Chemical Formula
- C9H16N3O13P3
- Synonyms
- 2'-Deoxycytidine-5'-Triphosphate
- dCTP
- Deoxycytidine 5'-triphosphate
- Deoxycytidine triphosphate
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAnaerobic ribonucleoside-triphosphate reductase Not Available Enterobacteria phage T4 UDeoxycytidine triphosphate deaminase Not Available Escherichia coli (strain K12) UDNA polymerase I, thermostable Not Available Thermus aquaticus URibonucleoside-diphosphate reductase 2 subunit alpha Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate 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 triphosphates
- Alternative Parents
- Monoalkyl phosphates / Hydroxypyrimidines / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monoalkyl phosphate / Organic nitrogen compound show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 2'-deoxycytidine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16311) / Deoxyribonucleotides (C00458)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 2056-98-6
- InChI Key
- RGWHQCVHVJXOKC-SHYZEUOFSA-N
- InChI
- InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000998
- KEGG Compound
- C00458
- PubChem Compound
- 65091
- PubChem Substance
- 46504614
- ChemSpider
- 58601
- ChEBI
- 16311
- ChEMBL
- CHEMBL560403
- ZINC
- ZINC000008215945
- PDBe Ligand
- DCP
- PDB Entries
- 1h78 / 1lv5 / 1mq3 / 1nke / 1peo / 1pkk / 1q9y / 1s0n / 1s10 / 1xs4 … show 161 more
Clinical Trials
- 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
Property Value Source Water Solubility 11.8 mg/mL ALOGPS logP -0.52 ALOGPS logP -3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 4.44 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 247.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 85.65 m3·mol-1 Chemaxon Polarizability 35.21 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5594 Blood Brain Barrier + 0.9312 Caco-2 permeable - 0.741 P-glycoprotein substrate Non-substrate 0.7193 P-glycoprotein inhibitor I Non-inhibitor 0.8766 P-glycoprotein inhibitor II Non-inhibitor 0.9717 Renal organic cation transporter Non-inhibitor 0.9356 CYP450 2C9 substrate Non-substrate 0.8006 CYP450 2D6 substrate Non-substrate 0.8396 CYP450 3A4 substrate Non-substrate 0.5442 CYP450 1A2 substrate Non-inhibitor 0.8935 CYP450 2C9 inhibitor Non-inhibitor 0.8706 CYP450 2D6 inhibitor Non-inhibitor 0.9054 CYP450 2C19 inhibitor Non-inhibitor 0.8731 CYP450 3A4 inhibitor Non-inhibitor 0.9291 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9561 Ames test Non AMES toxic 0.6609 Carcinogenicity Non-carcinogens 0.8144 Biodegradation Not ready biodegradable 0.8536 Rat acute toxicity 2.3903 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9701 hERG inhibition (predictor II) Non-inhibitor 0.832
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.3438348 predictedDarkChem Lite v0.1.0 [M-H]- 212.4569348 predictedDarkChem Lite v0.1.0 [M-H]- 153.42601 predictedDeepCCS 1.0 (2019) [M+H]+ 211.8503348 predictedDarkChem Lite v0.1.0 [M+H]+ 212.5006348 predictedDarkChem Lite v0.1.0 [M+H]+ 156.62376 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.1046348 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.2801348 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.9404 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Ribonucleoside-triphosphate reductase activity
- Specific Function
- Not Available
- Gene Name
- NRDD
- Uniprot ID
- P07071
- Uniprot Name
- Anaerobic ribonucleoside-triphosphate reductase
- Molecular Weight
- 67956.19 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Dctp deaminase activity
- Specific Function
- Not Available
- Gene Name
- dcd
- Uniprot ID
- P28248
- Uniprot Name
- Deoxycytidine triphosphate deaminase
- Molecular Weight
- 21249.0 Da
References
- Kind
- Protein
- Organism
- Thermus aquaticus
- Pharmacological action
- Unknown
- General Function
- Nucleoside binding
- Specific Function
- Not Available
- Gene Name
- polA
- Uniprot ID
- P19821
- Uniprot Name
- DNA polymerase I, thermostable
- Molecular Weight
- 93909.075 Da
References
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
- Specific Function
- Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. R1E contains the binding sites for both substrates an...
- Gene Name
- nrdE
- Uniprot ID
- Q08698
- Uniprot Name
- Ribonucleoside-diphosphate reductase 2 subunit alpha
- Molecular Weight
- 80586.595 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52