5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione
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Identification
- Generic Name
- 5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione
- DrugBank Accession Number
- DB04128
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.2301
Monoisotopic: 290.086248822 - Chemical Formula
- C9H14N4O7
- Synonyms
- 1-Deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6,7-dimethyl-8-ribityllumazine synthase Not Available Aquifex aeolicus (strain VF5) - 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
- Aminopyrimidines and derivatives / Pyrimidones / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Lactams / Ureas / Secondary alcohols / Polyols / C-nitroso compounds show 6 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / C-nitroso compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminouracil, nitrosopyrimidine (CHEBI:43691)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YMWIHKCBRFEJMH-RPDRRWSUSA-N
- InChI
- InChI=1S/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)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-nitroso-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(N=O)C(=O)N([H])C(=O)N1[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323394
- PubChem Substance
- 46508377
- ChemSpider
- 4883399
- ZINC
- ZINC000003871157
- PDBe Ligand
- LMZ
- PDB Entries
- 1c2y / 1c41 / 1nqv / 2a59
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 5.52 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.8 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 8.13 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 180.58 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 71.41 m3·mol-1 Chemaxon Polarizability 25.95 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 + 0.8701 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.6846 P-glycoprotein substrate Substrate 0.5357 P-glycoprotein inhibitor I Non-inhibitor 0.897 P-glycoprotein inhibitor II Non-inhibitor 0.9807 Renal organic cation transporter Non-inhibitor 0.9359 CYP450 2C9 substrate Non-substrate 0.8496 CYP450 2D6 substrate Non-substrate 0.8276 CYP450 3A4 substrate Non-substrate 0.6463 CYP450 1A2 substrate Non-inhibitor 0.8464 CYP450 2C9 inhibitor Non-inhibitor 0.8923 CYP450 2D6 inhibitor Non-inhibitor 0.9307 CYP450 2C19 inhibitor Non-inhibitor 0.8611 CYP450 3A4 inhibitor Non-inhibitor 0.9235 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9922 Ames test AMES toxic 0.5541 Carcinogenicity Non-carcinogens 0.7818 Biodegradation Not ready biodegradable 0.6901 Rat acute toxicity 2.3301 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9088 hERG inhibition (predictor II) Non-inhibitor 0.8316
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-024l-9450000000-3f49e02b891cd7c48219 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0290000000-d65caabe2c33e900c8b6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00ej-2690000000-cd5f0141f503c6aa2eaa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0190000000-138817ff79566440bdaf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-0910000000-38f5922fbadf8490b63e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-082j-8930000000-d29184c35506be2cfd1b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-3e5ff3b3604d34294bc8 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]- 160.25111 predictedDeepCCS 1.0 (2019) [M+H]+ 162.64668 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.67213 predictedDeepCCS 1.0 (2019)
Targets
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1. Details6,7-dimethyl-8-ribityllumazine synthase
- Kind
- Protein
- Organism
- Aquifex aeolicus (strain VF5)
- 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
- O66529
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase
- Molecular Weight
- 16705.035 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52