3'-deoxy-3'-aminothymidine monophosphate
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Identification
- Generic Name
- 3'-deoxy-3'-aminothymidine monophosphate
- DrugBank Accession Number
- DB03233
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 321.2237
Monoisotopic: 321.072586393 - Chemical Formula
- C10H16N3O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate kinase Not Available Humans - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Monoalkyl phosphates / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Lactams / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Alkyl phosphate / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monoalkyl phosphate / Organic nitrogen compound show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 42214-32-4
- InChI Key
- BQZMHQZNZNBJNF-XLPZGREQSA-N
- InChI
- InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
- IUPAC Name
- {[(2S,3S,5R)-3-amino-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H]N([H])[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(C)C(=O)N([H])C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 162501
- PubChem Substance
- 46507265
- ChemSpider
- 142676
- ChEMBL
- CHEMBL1160597
- ZINC
- ZINC000006069512
- PDBe Ligand
- NYM
- PDB Entries
- 1nmz / 363d
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 5.61 mg/mL ALOGPS logP -1.6 ALOGPS logP -2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.26 Chemaxon pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 68.26 m3·mol-1 Chemaxon Polarizability 27.8 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 - 0.5206 Blood Brain Barrier + 0.6074 Caco-2 permeable - 0.8131 P-glycoprotein substrate Non-substrate 0.6073 P-glycoprotein inhibitor I Non-inhibitor 0.8609 P-glycoprotein inhibitor II Non-inhibitor 0.9811 Renal organic cation transporter Non-inhibitor 0.93 CYP450 2C9 substrate Non-substrate 0.6766 CYP450 2D6 substrate Non-substrate 0.8522 CYP450 3A4 substrate Substrate 0.5135 CYP450 1A2 substrate Non-inhibitor 0.9124 CYP450 2C9 inhibitor Non-inhibitor 0.9017 CYP450 2D6 inhibitor Non-inhibitor 0.9169 CYP450 2C19 inhibitor Non-inhibitor 0.8963 CYP450 3A4 inhibitor Non-inhibitor 0.8854 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9576 Ames test Non AMES toxic 0.6489 Carcinogenicity Non-carcinogens 0.831 Biodegradation Not ready biodegradable 0.7901 Rat acute toxicity 2.2856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9635 hERG inhibition (predictor II) Non-inhibitor 0.8186
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9500000000-2a651b237c84f2a4d160 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-5649000000-c5e776c5f661657a58c3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1009000000-516882fe329bc86ec56a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0032-9600000000-5065771684ab0e316573 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-020b9b77ee97c810b35b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0560-4900000000-2c310230843f7834a5bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9130000000-11d01262ea26efcf0278 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.1401162 predictedDarkChem Lite v0.1.0 [M-H]- 161.42952 predictedDeepCCS 1.0 (2019) [M+H]+ 186.7979162 predictedDarkChem Lite v0.1.0 [M+H]+ 163.82529 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.8264162 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.21681 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Uridylate kinase activity
- Specific Function
- Catalyzes the conversion of dTMP to dTDP.
- Gene Name
- DTYMK
- Uniprot ID
- P23919
- Uniprot Name
- Thymidylate kinase
- Molecular Weight
- 23819.105 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52