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Identification
Name5-Methylcytidine-5'-Monophosphate
Accession NumberDB01995  (EXPT00251)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 337.2231
Monoisotopic: 337.067501015
Chemical FormulaC10H16N3O8P
InChI KeyNJQONZSFUKNYOY-XZMZPDFPSA-N
InChI
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1
IUPAC Name
{[(2S,3R,4R,5R)-5-(4-amino-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
CC1=CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N=C1N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPyrimidine Ribonucleoside Monophosphates
Alternative parentsPentose Phosphates; Monosaccharide Phosphates; Pyrimidones; Aminopyrimidines and Derivatives; Primary Aromatic Amines; Organophosphate Esters; Organic Phosphoric Acids; Hydropyrimidines; Tetrahydrofurans; Oxolanes; 1,2-Diols; Secondary Alcohols; Ethers; Polyamines
Substituentspentose phosphate; pentose-5-phosphate; pentose monosaccharide; monosaccharide phosphate; pyrimidone; aminopyrimidine; monosaccharide; pyrimidine; primary aromatic amine; hydropyrimidine; phosphoric acid ester; organic phosphate; oxolane; tetrahydrofuran; secondary alcohol; 1,2-diol; polyamine; ether; organonitrogen compound; amine; alcohol; primary amine
Classification descriptionThis compound belongs to the pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.7097
Blood Brain Barrier + 0.8942
Caco-2 permeable - 0.7831
P-glycoprotein substrate Non-substrate 0.7075
P-glycoprotein inhibitor I Non-inhibitor 0.9235
P-glycoprotein inhibitor II Non-inhibitor 0.9901
Renal organic cation transporter Non-inhibitor 0.9605
CYP450 2C9 substrate Non-substrate 0.6915
CYP450 2D6 substrate Non-substrate 0.8502
CYP450 3A4 substrate Non-substrate 0.5691
CYP450 1A2 substrate Non-inhibitor 0.9243
CYP450 2C9 substrate Non-inhibitor 0.9149
CYP450 2D6 substrate Non-inhibitor 0.9143
CYP450 2C19 substrate Non-inhibitor 0.9004
CYP450 3A4 substrate Non-inhibitor 0.9513
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9719
Ames test Non AMES toxic 0.893
Carcinogenicity Non-carcinogens 0.8893
Biodegradation Not ready biodegradable 0.8628
Rat acute toxicity 2.1192 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9803
hERG inhibition (predictor II) Non-inhibitor 0.8535
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.3ALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.24ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area175.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.77 m3·mol-1ChemAxon
Polarizability29.01 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5748377
PubChem Substance46507228
ChemSpider3668589
HET5MC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17