Cytidine-5'-diphospho-beta-D-xylose
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Identification
- Generic Name
- Cytidine-5'-diphospho-beta-D-xylose
- DrugBank Accession Number
- DB03069
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 535.291
Monoisotopic: 535.060440105 - Chemical Formula
- C14H23N3O15P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCDP-glucose 4,6-dehydratase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleotides
- Sub Class
- Pyrimidine ribonucleotides
- Direct Parent
- Pyrimidine ribonucleoside diphosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / Hydropyrimidines / Imidolactams / Oxanes show 10 more
- Substituents
- Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NWSKPSPTJOAICE-OCIMBMBZSA-N
- InChI
- InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449144
- PubChem Substance
- 46506620
- ChemSpider
- 395758
- ZINC
- ZINC000016051634
- PDBe Ligand
- CXY
- PDB Entries
- 1wvg
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 22.3 mg/mL ALOGPS logP -1.2 ALOGPS logP -4.9 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.7 Chemaxon pKa (Strongest Basic) 4.33 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 280.59 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 102.47 m3·mol-1 Chemaxon Polarizability 43.92 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9374 Blood Brain Barrier + 0.6795 Caco-2 permeable - 0.7578 P-glycoprotein substrate Non-substrate 0.6814 P-glycoprotein inhibitor I Non-inhibitor 0.8616 P-glycoprotein inhibitor II Non-inhibitor 0.9689 Renal organic cation transporter Non-inhibitor 0.9574 CYP450 2C9 substrate Non-substrate 0.7604 CYP450 2D6 substrate Non-substrate 0.8464 CYP450 3A4 substrate Non-substrate 0.56 CYP450 1A2 substrate Non-inhibitor 0.8905 CYP450 2C9 inhibitor Non-inhibitor 0.8798 CYP450 2D6 inhibitor Non-inhibitor 0.8727 CYP450 2C19 inhibitor Non-inhibitor 0.8446 CYP450 3A4 inhibitor Non-inhibitor 0.6914 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8874 Ames test Non AMES toxic 0.8401 Carcinogenicity Non-carcinogens 0.8933 Biodegradation Not ready biodegradable 0.8839 Rat acute toxicity 2.4358 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.6291
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.2427 predictedDeepCCS 1.0 (2019) [M+H]+ 186.13814 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.9933 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCDP-glucose 4,6-dehydratase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Cdp-glucose 4,6-dehydratase activity
- Specific Function
- Not Available
- Gene Name
- rfbG
- Uniprot ID
- P26397
- Uniprot Name
- CDP-glucose 4,6-dehydratase
- Molecular Weight
- 41021.34 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52