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Deoxycytidine 5'-phosphate (M2MDB001921)

Record Information
Version2.0
Creation Date2012-08-09 09:25:17 -0600
Update Date2015-06-03 17:21:43 -0600
Secondary Accession Numbers
  • ECMDB21526
Identification
Name:Deoxycytidine 5'-phosphate
DescriptionDeoxycytidine 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
MOLSDFPDBSMILESInChI
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
Weight:Average: 297.564
Monoisotopic: 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
Description belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Halobenzene
  • Iodobenzene
  • Aralkylamine
  • Aryl halide
  • Aryl iodide
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrochloride
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.07 m³·mol⁻¹ChemAxon
Polarizability21.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
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

Enzymes

Protein Details
1. Cytidylate kinase
General function:
Involved in 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
Molecular weight:
24746
Reactions
ATP + (d)CMP = ADP + (d)CDP.