Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001921
Identification
Name: Deoxycytidine 5'-phosphate
Description:Deoxycytidine 5'-phosphate is a nucleoside monophosphate. It is related to the common nucleic acid CTP, or cytidine triphosphate wwith the -OH group on the 2' carbon on the nucleotide's pentose removed (hence the deoxy-part of the name) and with two fewer phosphates.
Structure
Thumb
Synonyms:
  • 2'-Deoxy-5-methyl-5'-cytidylate
  • 2'-Deoxy-5-methyl-5'-cytidylic acid
  • 2'-Deoxy-5-methylcytidine 5'-(dihydrogen phosphate)
  • 2'-Deoxy-5-methylcytidine 5'-(dihydrogen phosphoric acid)
  • 2'-Deoxy-5-methylcytidine 5'-monophosphate
  • 2'-Deoxy-5-methylcytidine 5'-monophosphoric acid
  • 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
  • 5-METHYL-2'-deoxy-cytidine-5'-monophosphoric acid
  • 5-Methyldeoxycytidine 5'-phosphate
  • 5-Methyldeoxycytidine 5'-phosphoric acid
  • Deoxy-5-methylcytidylate
  • Deoxy-5-methylcytidylic acid
  • Deoxycytidine 5'-phosphoric acid
Chemical Formula: C9H13ClIN
Average Molecular Weight: 297.564
Monoisotopic Molecular Weight: 296.978120548
InChI Key: JJHFCILQSKMLBS-UHFFFAOYSA-N
InChI:InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
CAS number: 2498-41-1
IUPAC Name:1-(4-iodophenyl)propan-2-amine hydrochloride
Traditional IUPAC Name: para-iodoamphetamine hydrochloride
SMILES:Cl.CC(N)CC1=CC=C(I)C=C1
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassPhenethylamines
Direct Parent Amphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Iodobenzene
  • Halobenzene
  • Aryl iodide
  • Aryl halide
  • Hydrocarbon derivative
  • Hydrochloride
  • Primary amine
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
logP2.73ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.07 m3·mol-1ChemAxon
Polarizability21.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-7964eba8bfde3297e947View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-7964eba8bfde3297e947View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0090000000-7964eba8bfde3297e947View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-784a14a236921d4b0491View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-784a14a236921d4b0491View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-784a14a236921d4b0491View in MoNA
References
References:
  • Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID16764
HMDB IDNot Available
Pubchem Compound ID210911
Kegg IDC03495
ChemSpider ID182827
Wikipedia IDNot Available
BioCyc IDNot Available