5-methylcytidine 5'-monophosphate
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Identification
- Generic Name
- 5-methylcytidine 5'-monophosphate
- DrugBank Accession Number
- DB01995
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.2231
Monoisotopic: 337.067501015 - Chemical Formula
- C10H16N3O8P
- Synonyms
- 5-methyl-CMP
- 5-methylcytidine-5'-monophosphate
- 5-methylcytidylic acid
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidine ribonucleoside 5'-monophosphate (CHEBI:74725)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 3590-36-1
- 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)-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 192785
- PubChem Substance
- 46507228
- ChemSpider
- 167300
- ChEBI
- 74725
- ChEMBL
- CHEMBL72388
- ZINC
- ZINC000013511986
- PDBe Ligand
- 5MC
- PDB Entries
- 1asy / 1asz / 1c2w / 1ehz / 1evv / 1f7u / 1f7v / 1fcw / 1fir / 1il2 … show 491 more
Clinical Trials
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
Property Value Source Water Solubility 15.3 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 1.16 Chemaxon pKa (Strongest Basic) 4.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 175.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 69.77 m3·mol-1 Chemaxon Polarizability 29.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9149 CYP450 2D6 inhibitor Non-inhibitor 0.9143 CYP450 2C19 inhibitor Non-inhibitor 0.9004 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52