Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:14:00 UTC
Updated at2024-09-11 23:14:00 UTC
NP-MRD IDNP0339722
Secondary Accession NumbersNone
Natural Product Identification
Common NameCDP-N-dimethylethanolamine
DescriptionCDP-N-dimethylethanolamine belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on CDP-N-dimethylethanolamine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H22N4O11P2
Average Mass472.2840 Da
Monoisotopic Mass472.07658 Da
IUPAC Name(2-{[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)dimethylazaniumyl
Traditional Name{2-[({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]ethyl}dimethylammonio
CAS Registry NumberNot Available
SMILES
C[N+](C)CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O
InChI Identifier
InChI=1/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/q+1/p-2
InChI KeyGAEJDVMRVUVISL-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine ribonucleotides
Direct ParentPyrimidine ribonucleoside diphosphates
Alternative Parents
Substituents
  • Pyrimidine ribonucleoside diphosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Pyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5.5ChemAxon
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area229.92 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity96.55 m³·mol⁻¹ChemAxon
Polarizability40.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available