Cytidine 5'-diphosphoglycerol
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Identification
- Generic Name
- Cytidine 5'-diphosphoglycerol
- DrugBank Accession Number
- DB02484
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 477.255
Monoisotopic: 477.054960797 - Chemical Formula
- C12H21N3O13P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycerol-3-phosphate cytidylyltransferase 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 cdp-glycerols. These are glycerolipids with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- CDP-glycerols
- Direct Parent
- CDP-glycerols
- Alternative Parents
- Pyrimidine ribonucleoside diphosphates / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / Hydropyrimidines / Imidolactams show 10 more
- Substituents
- Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Cdp-glycerol / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative 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
- HHPOUCCVONEPRK-CNYIRLTGSA-N
- InChI
- InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)phosphinic acid
- SMILES
- [H]N([H])C1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)CO)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447253
- PubChem Substance
- 46505163
- ChemSpider
- 394400
- ZINC
- ZINC000008551188
- PDBe Ligand
- C2G
- PDB Entries
- 1n1d / 4q7c
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 12.2 mg/mL ALOGPS logP -1.6 ALOGPS logP -4.5 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.82 Chemaxon pKa (Strongest Basic) 4.34 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 251.13 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 93.03 m3·mol-1 Chemaxon Polarizability 39.59 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 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 - 0.7848 Blood Brain Barrier + 0.8575 Caco-2 permeable - 0.7668 P-glycoprotein substrate Non-substrate 0.7245 P-glycoprotein inhibitor I Non-inhibitor 0.9178 P-glycoprotein inhibitor II Non-inhibitor 0.9771 Renal organic cation transporter Non-inhibitor 0.9686 CYP450 2C9 substrate Non-substrate 0.7849 CYP450 2D6 substrate Non-substrate 0.8404 CYP450 3A4 substrate Non-substrate 0.5998 CYP450 1A2 substrate Non-inhibitor 0.9147 CYP450 2C9 inhibitor Non-inhibitor 0.9098 CYP450 2D6 inhibitor Non-inhibitor 0.8966 CYP450 2C19 inhibitor Non-inhibitor 0.8935 CYP450 3A4 inhibitor Non-inhibitor 0.8738 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9673 Ames test Non AMES toxic 0.8177 Carcinogenicity Non-carcinogens 0.8635 Biodegradation Not ready biodegradable 0.7747 Rat acute toxicity 2.2403 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9697 hERG inhibition (predictor II) Non-inhibitor 0.7535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0w4l-0000900000-ccb81e01e16f55930576 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-b85c1ccda5e153558d50 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-6203900000-103170a3187aeefe01bb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03fu-0593100000-c0ca95545b8ca3316c04 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0931100000-d9f6507fb2f78d4c0512 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-9405200000-7109629dc5ade0f8e301 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]- 164.70198 predictedDeepCCS 1.0 (2019) [M+H]+ 166.52644 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.2365 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Provides activated glycerol phosphate for teichoic acid synthesis, via incorporation into both the linkage unit and the teichoic acid polymer by TagB and TagF.
- Gene Name
- tagD
- Uniprot ID
- P27623
- Uniprot Name
- Glycerol-3-phosphate cytidylyltransferase
- Molecular Weight
- 15271.45 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17