Record Information
Version1.0
Creation date2011-09-21 00:15:07 UTC
Update date2018-05-29 01:52:50 UTC
Primary IDFDB022510
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamedCDP
DescriptiondCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. [HMDB]. dCDP is found in many foods, some of which are oil palm, sweet bay, garden onion (variety), and italian sweet red pepper.
CAS Number800-73-7
Structure
Thumb
Synonyms
SynonymSource
2'-Deoxycytidine 5'-diphosphateChEBI
2'-Deoxycytidine diphosphateChEBI
D-1beta-Ribofuranosylcytosine diphosphateChEBI
Deoxycytidine diphosphateChEBI
2'-Deoxycytidine 5'-diphosphoric acidGenerator
2'-Deoxycytidine diphosphoric acidGenerator
D-1b-Ribofuranosylcytosine diphosphateGenerator
D-1b-Ribofuranosylcytosine diphosphoric acidGenerator
D-1beta-Ribofuranosylcytosine diphosphoric acidGenerator
D-1Β-ribofuranosylcytosine diphosphateGenerator
D-1Β-ribofuranosylcytosine diphosphoric acidGenerator
Deoxycytidine diphosphoric acidGenerator
2'-Deoxy-cytidine 5'-pyrophosphateHMDB
2'-Deoxy-cytidine pyrophosphateHMDB
2'-Deoxycytidine-5'-diphosphateHMDB
4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidinoneHMDB
4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidinoneHMDB
delta-1beta-Ribofuranosylcytosine diphosphateHMDB
Deoxy-CDPHMDB
Deoxycytidine 5'-diphosphateHMDB
2'-Deoxy-cytidine 5'-pyroateHMDB
2'-deoxy-Cytidine 5'-pyrophosphatehmdb
2'-Deoxy-cytidine pyroateHMDB
2'-deoxy-Cytidine pyrophosphatehmdb
2'-Deoxycytidine 5'-diateChEBI
2'-Deoxycytidine 5'-diic acidGenerator
2'-Deoxycytidine diateChEBI
2'-Deoxycytidine diic acidGenerator
2'-Deoxycytidine-5'-diateHMDB
4-amino-1-[2-Deoxy-5-O-[hydroxy(onooxy)inyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidinoneHMDB
4-amino-1-[2-Deoxy-5-O-[hydroxy(onooxy)inyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidinoneHMDB
4-amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidinonehmdb
4-amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidinonehmdb
D-1b-Ribofuranosylcytosine diateGenerator
D-1b-Ribofuranosylcytosine diic acidGenerator
D-1beta-Ribofuranosylcytosine diateChEBI
D-1beta-Ribofuranosylcytosine diic acidGenerator
D-1β-ribofuranosylcytosine diateGenerator
D-1β-ribofuranosylcytosine diic acidGenerator
dCDPhmdb
delta-1beta-Ribofuranosylcytosine diateHMDB
Deoxycytidine 5'-diateHMDB
Deoxycytidine diateChEBI
Deoxycytidine diic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP-1.5ALOGPS
logP-3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-0.005ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area201.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.78 m³·mol⁻¹ChemAxon
Polarizability30.77 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H15N3O10P2
IUPAC name[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
InChI IdentifierInChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChI KeyFTDHDKPUHBLBTL-SHYZEUOFSA-N
Isomeric SMILESNC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
Average Molecular Weight387.177
Monoisotopic Molecular Weight387.023266739
Classification
Description belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic pyrophosphates
Direct ParentOrganic pyrophosphates
Alternative Parents
Substituents
  • Organic pyrophosphate
  • Aminopyrimidine
  • Pyrimidone
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-7912000000-ef0991eaee32b505e016View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9851100000-62426a0730b483cea09bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0570-9418000000-2d9af3073a3dc2deba5dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-056r-9511000000-84defb0c7de79c169ebfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0409000000-e5af2ab8466aa7c560d3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0903000000-1de5fa4ac24e19830f39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e584f4f2cb1a8a01a7e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3910000000-d34603d21a6d1d52ae1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5900000000-52ac41f181e1d5fbf96aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-4209000000-ea241dab90201ce7963eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9601000000-55120f468bf1ebba66cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-bd81788fb13a599a4f60View in MoNA
ChemSpider ID132961
ChEMBL IDNot Available
KEGG Compound IDC00705
Pubchem Compound ID150855
Pubchem Substance IDNot Available
ChEBI ID28846
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01245
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID50858
KNApSAcK IDNot Available
HET IDYYY
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDeoxycytidine diphosphate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Uridine-cytidine kinase-like 1UCKL1Q9NWZ5
UMP-CMP kinase 2, mitochondrialCMPK2Q5EBM0
Ribonucleoside-diphosphate reductase large subunitRRM1P23921
Pathways
NameSMPDB LinkKEGG Link
Pyrimidine MetabolismSMP00046 map00240
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference