5-Methylcytidine-5'-Monophosphate

Identification

Name
5-Methylcytidine-5'-Monophosphate
Accession Number
DB01995  (EXPT00251)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 337.2231
Monoisotopic: 337.067501015
Chemical Formula
C10H16N3O8P
InChI Key
NJQONZSFUKNYOY-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][[email protected]]1(COP(O)(O)=O)O[[email protected]@]([H])(N2C=C(C)C(=N)N=C2O)[[email protected]]([H])(O)[[email protected]]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
192785
PubChem Substance
46507228
ChemSpider
167300
ChEBI
74725
ChEMBL
CHEMBL72388
HET
5MC
PDB Entries
1asy / 1asz / 1c2w / 1ehz / 1evv / 1f7u / 1f7v / 1fcw / 1fir / 1il2
show 156 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleotides
Sub Class
Pyrimidine ribonucleotides
Direct Parent
Pyrimidine ribonucleoside monophosphates
Alternative Parents
Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives / Pyrimidones / Imidolactams / Hydropyrimidines / Heteroaromatic compounds / Tetrahydrofurans
show 8 more
Substituents
Pyrimidine ribonucleoside monophosphate / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Monosaccharide phosphate / Pentose monosaccharide / Aminopyrimidine / Pyrimidone / Monoalkyl phosphate
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrimidine ribonucleoside 5'-monophosphate (CHEBI:74725)

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:51