Identification
Name2',3'-Dideoxycytidine-5'-Monophosphate
Accession NumberDB02883  (EXPT01242)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 291.1977
Monoisotopic: 291.062021707
Chemical FormulaC9H14N3O6P
InChI KeyRAJMXAZJKUGYGW-POYBYMJQSA-N
InChI
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
IUPAC Name
{[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
NC1=NC(=O)N(C=C1)[[email protected]]1CC[C@@H](COP(O)(O)=O)O1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cytidylate kinaseProteinunknownNot AvailableEscherichia coli (strain K12)P0A6I0 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.2 mg/mLALOGPS
logP-1.7ALOGPS
logP-2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.34ChemAxon
pKa (Strongest Basic)0.011ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.68 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.11 m3·mol-1ChemAxon
Polarizability25.25 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5282
Blood Brain Barrier+0.9562
Caco-2 permeable-0.7303
P-glycoprotein substrateNon-substrate0.753
P-glycoprotein inhibitor INon-inhibitor0.8857
P-glycoprotein inhibitor IINon-inhibitor0.972
Renal organic cation transporterNon-inhibitor0.8843
CYP450 2C9 substrateNon-substrate0.8111
CYP450 2D6 substrateNon-substrate0.8396
CYP450 3A4 substrateNon-substrate0.5352
CYP450 1A2 substrateNon-inhibitor0.8822
CYP450 2C9 inhibitorNon-inhibitor0.8472
CYP450 2D6 inhibitorNon-inhibitor0.8949
CYP450 2C19 inhibitorNon-inhibitor0.8268
CYP450 3A4 inhibitorNon-inhibitor0.8423
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9282
Ames testNon AMES toxic0.5664
CarcinogenicityNon-carcinogens0.8801
BiodegradationNot ready biodegradable0.8563
Rat acute toxicity2.3524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9257
hERG inhibition (predictor II)Non-inhibitor0.8054
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazines
Direct ParentPyrimidones
Alternative ParentsMonoalkyl phosphates / Aminopyrimidines and derivatives / Primary aromatic amines / Imidolactams / Hydropyrimidines / Oxolanes / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
SubstituentsAminopyrimidine / Pyrimidone / Monoalkyl phosphate / Hydropyrimidine / Organic phosphoric acid derivative / Phosphoric acid ester / Primary aromatic amine / Imidolactam / Alkyl phosphate / Oxolane
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorspyrimidine 2'-deoxyribonucleoside 5'-monophosphate, deoxycytidine phosphate (CHEBI:42176 )

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
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
Uniprot Name:
Cytidylate kinase
Molecular Weight:
24746.03 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:42