Identification
- Generic Name
- ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
- DrugBank Accession Number
- DB06906
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate (DB06906)
- Weight
- Average: 183.1647
Monoisotopic: 183.064391169 - Chemical Formula
- C7H9N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroneopterin aldolase Not Available Staphylococcus aureus - 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 pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidinecarboxylic acids
- Alternative Parents
- Hydropyrimidine carboxylic acids and derivatives / Hydroxypyrimidines / Vinylogous amides / Vinylogous acids / Heteroaromatic compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydropyrimidine carboxylic acid derivative / Hydroxypyrimidine / Monocarboxylic acid or derivatives show 9 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ethyl ester, hydroxypyrimidine, aminopyrimidine, pyrimidinecarboxylate ester (CHEBI:39721)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 15400-53-0
- InChI Key
- HRRHGLKNOJHIGY-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
- IUPAC Name
- ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
- SMILES
- CCOC(=O)C1=CN=C(N)N=C1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rry
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 16.2 mg/mL ALOGPS logP 0.38 ALOGPS logP 1.2 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 12.6 Chemaxon pKa (Strongest Basic) 1.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.44 m3·mol-1 Chemaxon Polarizability 17.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9543 Blood Brain Barrier + 0.7544 Caco-2 permeable - 0.6177 P-glycoprotein substrate Non-substrate 0.7144 P-glycoprotein inhibitor I Non-inhibitor 0.9726 P-glycoprotein inhibitor II Non-inhibitor 0.9942 Renal organic cation transporter Non-inhibitor 0.9257 CYP450 2C9 substrate Non-substrate 0.838 CYP450 2D6 substrate Non-substrate 0.8602 CYP450 3A4 substrate Non-substrate 0.7307 CYP450 1A2 substrate Inhibitor 0.5841 CYP450 2C9 inhibitor Non-inhibitor 0.9522 CYP450 2D6 inhibitor Non-inhibitor 0.9403 CYP450 2C19 inhibitor Non-inhibitor 0.8665 CYP450 3A4 inhibitor Non-inhibitor 0.9792 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9774 Ames test Non AMES toxic 0.7135 Carcinogenicity Non-carcinogens 0.9031 Biodegradation Not ready biodegradable 0.7821 Rat acute toxicity 1.7203 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.9554
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-2900000000-956073576b064526e156 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-0900000000-4adfbb556c18536560df Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-2fc024f2f3af665e345f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-c3b8337225679dc744e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01pc-4900000000-4f016277f56b962160d6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-5900000000-eb51d27a8a2580ec2538 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0296-9400000000-8ccab14e0c2fabc5bf65 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]- 142.4704099 predictedDarkChem Lite v0.1.0 [M-H]- 139.58296 predictedDeepCCS 1.0 (2019) [M+H]+ 141.7424099 predictedDarkChem Lite v0.1.0 [M+H]+ 142.53706 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.5459099 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.38036 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Isomerase activity
- Specific Function
- Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
- Gene Name
- folB
- Uniprot ID
- P56740
- Uniprot Name
- Dihydroneopterin aldolase
- Molecular Weight
- 13750.58 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52