<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-08-09 09:25:17 -0600</creation_date>
  <update_date>2015-06-03 17:21:43 -0600</update_date>
  <accession>ECMDB21526</accession>
  <m2m_id>M2MDB001921</m2m_id>
  <name>Deoxycytidine 5'-phosphate</name>
  <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.</description>
  <synonyms>
    <synonym>2'-Deoxy-5-methyl-5'-cytidylate</synonym>
    <synonym>2'-Deoxy-5-methyl-5'-cytidylic acid</synonym>
    <synonym>2'-Deoxy-5-methylcytidine 5'-(dihydrogen phosphate)</synonym>
    <synonym>2'-Deoxy-5-methylcytidine 5'-(dihydrogen phosphoric acid)</synonym>
    <synonym>2'-Deoxy-5-methylcytidine 5'-monophosphate</synonym>
    <synonym>2'-Deoxy-5-methylcytidine 5'-monophosphoric acid</synonym>
    <synonym>5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE</synonym>
    <synonym>5-METHYL-2'-deoxy-cytidine-5'-monophosphoric acid</synonym>
    <synonym>5-Methyldeoxycytidine 5'-phosphate</synonym>
    <synonym>5-Methyldeoxycytidine 5'-phosphoric acid</synonym>
    <synonym>Deoxy-5-methylcytidylate</synonym>
    <synonym>Deoxy-5-methylcytidylic acid</synonym>
    <synonym>Deoxycytidine 5'-phosphoric acid</synonym>
  </synonyms>
  <chemical_formula>C9H13ClIN</chemical_formula>
  <average_molecular_weight>297.564</average_molecular_weight>
  <monisotopic_moleculate_weight>296.978120548</monisotopic_moleculate_weight>
  <iupac_name>1-(4-iodophenyl)propan-2-amine hydrochloride</iupac_name>
  <traditional_iupac>para-iodoamphetamine hydrochloride</traditional_iupac>
  <cas_registry_number>2498-41-1</cas_registry_number>
  <smiles>Cl.CC(N)CC1=CC=C(I)C=C1</smiles>
  <inchi>InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H</inchi>
  <inchikey>JJHFCILQSKMLBS-UHFFFAOYSA-N</inchikey>
  <state/>
  <cellular_locations>
    <cellular_location>Membrane</cellular_location>
  </cellular_locations>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>10.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-(4-iodophenyl)propan-2-amine hydrochloride</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>297.564</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>296.978120548</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>Cl.CC(N)CC1=CC=C(I)C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H13ClIN</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JJHFCILQSKMLBS-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>57.07</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>21.81</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1088279</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322272</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322273</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322274</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322275</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322276</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322277</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322278</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322279</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322280</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322281</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322282</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322283</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322284</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322285</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322286</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322287</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322288</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322289</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322290</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>322291</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27209</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27210</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27211</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33767</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33768</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33769</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id>210911</pubchem_compound_id>
  <chemspider_id>182827</chemspider_id>
  <kegg_id>C03495</kegg_id>
  <chebi_id>16764</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
    <reference>
      <reference_text>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.</reference_text>
      <pubmed_id>18331064</pubmed_id>
    </reference>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>Cytidylate kinase</name>
      <uniprot_id>P0A6I0</uniprot_id>
      <uniprot_name>KCY_ECOLI</uniprot_name>
      <gene_name>cmk</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0A6I0.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
