Identification
- Generic Name
- 5-Amino 6-Nitro Uracil
- DrugBank Accession Number
- DB03099
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Amino 6-Nitro Uracil (DB03099)
- Weight
- Average: 172.099
Monoisotopic: 172.023254636 - Chemical Formula
- C4H4N4O4
- 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
- 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. 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 nitropyrimidines. These are compounds containing a pyrimidine ring which bears a nitro group. 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
- Nitropyrimidines
- Alternative Parents
- Nitroaromatic compounds / Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds show 6 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / C-nitro compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminouracil, nitropyrimidine (CHEBI:46302)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CLOSWQFGCBFNCK-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)
- IUPAC Name
- 5-amino-6-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- NC1=C(NC(=O)NC1=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369374
- PubChem Substance
- 46508998
- ChemSpider
- 3571955
- ZINC
- ZINC000006452765
- PDBe Ligand
- UNC
- PDB Entries
- 1wrr / 1xxj
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 1.97 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.6 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 5.61 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 127.36 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.58 m3·mol-1 Chemaxon Polarizability 13.06 Å3 Chemaxon Number of Rings 1 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 + 0.688 Blood Brain Barrier + 0.8119 Caco-2 permeable - 0.5867 P-glycoprotein substrate Non-substrate 0.6724 P-glycoprotein inhibitor I Non-inhibitor 0.9566 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9624 CYP450 2C9 substrate Non-substrate 0.8013 CYP450 2D6 substrate Non-substrate 0.8405 CYP450 3A4 substrate Non-substrate 0.6666 CYP450 1A2 substrate Non-inhibitor 0.697 CYP450 2C9 inhibitor Non-inhibitor 0.8342 CYP450 2D6 inhibitor Non-inhibitor 0.942 CYP450 2C19 inhibitor Non-inhibitor 0.8594 CYP450 3A4 inhibitor Non-inhibitor 0.8807 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9899 Ames test AMES toxic 0.7918 Carcinogenicity Non-carcinogens 0.8498 Biodegradation Not ready biodegradable 0.872 Rat acute toxicity 2.2598 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8966 hERG inhibition (predictor II) Non-inhibitor 0.9115
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fmi-8900000000-dbd15987736f90b253e7 Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.9857 predictedDeepCCS 1.0 (2019) [M+H]+ 142.75748 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.57254 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52