Identification
Name5-Methylcytidine-5'-Monophosphate
Accession NumberDB01995  (EXPT00251)
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: 337.2231
Monoisotopic: 337.067501015
Chemical FormulaC10H16N3O8P
InChI KeyNJQONZSFUKNYOY-JXOAFFINSA-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-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-5-methyl-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=C(C)C(=N)N=C2O)[C@]([H])(O)[C@]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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 Solubility4.15 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.13 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.19 m3·mol-1ChemAxon
Polarizability29.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7097
Blood Brain Barrier+0.8942
Caco-2 permeable-0.7831
P-glycoprotein substrateNon-substrate0.7075
P-glycoprotein inhibitor INon-inhibitor0.9235
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.9605
CYP450 2C9 substrateNon-substrate0.6915
CYP450 2D6 substrateNon-substrate0.8502
CYP450 3A4 substrateNon-substrate0.5691
CYP450 1A2 substrateNon-inhibitor0.9243
CYP450 2C9 inhibitorNon-inhibitor0.9149
CYP450 2D6 inhibitorNon-inhibitor0.9143
CYP450 2C19 inhibitorNon-inhibitor0.9004
CYP450 3A4 inhibitorNon-inhibitor0.9513
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9719
Ames testNon AMES toxic0.893
CarcinogenicityNon-carcinogens0.8893
BiodegradationNot ready biodegradable0.8628
Rat acute toxicity2.1192 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9803
hERG inhibition (predictor II)Non-inhibitor0.8535
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 pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassNucleosides, nucleotides, and analogues
Sub ClassPyrimidine nucleotides
Direct ParentPyrimidine ribonucleoside monophosphates
Alternative ParentsPentose phosphates / Glycosylamines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / Primary aromatic amines / Hydropyrimidines / Imidolactams / Oxolanes
SubstituentsPyrimidine ribonucleoside monophosphate / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Pentose monosaccharide / Monosaccharide phosphate / Aminopyrimidine / Pyrimidone / Monoalkyl phosphate
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorspyrimidine ribonucleoside 5'-monophosphate (CHEBI:74725 )
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:04