5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione
Star0
Identification
- Generic Name
- 5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione
- DrugBank Accession Number
- DB04162
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 306.2295
Monoisotopic: 306.081163444 - Chemical Formula
- C9H14N4O8
- Synonyms
- Not Available
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
- 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 U6,7-dimethyl-8-ribityllumazine synthase 2 Not Available Brucella suis biovar 1 (strain 1330) U6,7-dimethyl-8-ribityllumazine synthase Not Available Bacillus subtilis (strain 168) - 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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentoses
- Alternative Parents
- Nitroaromatic compounds / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams show 9 more
- Substituents
- Alcohol / Allyl-type 1,3-dipolar organic compound / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / C-nitro compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminouracil, nitropyrimidine (CHEBI:43549)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KSKGHNZSCSCHEQ-RPDRRWSUSA-N
- InChI
- InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
- IUPAC Name
- 5-nitro-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- [H]N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(C(=O)N([H])C(=O)N1[H])[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1kyy / 1rvv / 1t13 / 1zis / 2f59 / 2o6h / 2obx / 4gqn
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 7.49 mg/mL ALOGPS logP -1.9 ALOGPS logP -3.7 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 5.9 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 194.29 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 73.15 m3·mol-1 Chemaxon Polarizability 26.74 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5052 Blood Brain Barrier - 0.5311 Caco-2 permeable - 0.6454 P-glycoprotein substrate Substrate 0.5313 P-glycoprotein inhibitor I Non-inhibitor 0.8939 P-glycoprotein inhibitor II Non-inhibitor 0.9852 Renal organic cation transporter Non-inhibitor 0.9491 CYP450 2C9 substrate Non-substrate 0.7759 CYP450 2D6 substrate Non-substrate 0.8311 CYP450 3A4 substrate Non-substrate 0.6125 CYP450 1A2 substrate Non-inhibitor 0.7852 CYP450 2C9 inhibitor Non-inhibitor 0.8465 CYP450 2D6 inhibitor Non-inhibitor 0.9002 CYP450 2C19 inhibitor Non-inhibitor 0.7766 CYP450 3A4 inhibitor Non-inhibitor 0.9446 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9717 Ames test AMES toxic 0.6834 Carcinogenicity Non-carcinogens 0.8092 Biodegradation Not ready biodegradable 0.8302 Rat acute toxicity 2.4829 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8136 hERG inhibition (predictor II) Non-inhibitor 0.7802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03ds-9270000000-4c99d95cb472875f0559 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]- 162.17336 predictedDeepCCS 1.0 (2019) [M+H]+ 164.56894 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.48143 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Brucella suis biovar 1 (strain 1330)
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- Catalyzes the formation of 6,7-dimethyl-8-ribityllumazine by condensation of 5-amino-6-(D-ribitylamino)uracil with 3,4-dihydroxy-2-butanone 4-phosphate. This is the penultimate step in the biosynth...
- Gene Name
- ribH2
- Uniprot ID
- P61713
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase 2
- Molecular Weight
- 17355.785 Da
References
2. Details6,7-dimethyl-8-ribityllumazine synthase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- Catalyzes the formation of 6,7-dimethyl-8-ribityllumazine by condensation of 5-amino-6-(D-ribitylamino)uracil with 3,4-dihydroxy-2-butanone 4-phosphate. This is the penultimate step in the biosynth...
- Gene Name
- ribH
- Uniprot ID
- P11998
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase
- Molecular Weight
- 16286.485 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52