(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester
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Identification
- Generic Name
- (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester
- DrugBank Accession Number
- DB03392
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 287.2042
Monoisotopic: 287.077003069 - Chemical Formula
- C8H18NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form Not Available Humans - 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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexoses
- Alternative Parents
- Phosphoric diester monoamides / Oxanes / Organic phosphoramides / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hexose monosaccharide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic phosphoric acid amide / Organic phosphoric acid derivative / Organoheterocyclic compound / Organonitrogen compound show 8 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LJBUJRWZZYUNKX-JAJWTYFOSA-N
- InChI
- InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(NP(=O)(OC)OC)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656959
- PubChem Substance
- 46504665
- ChemSpider
- 571197
- BindingDB
- 50363874
- ChEMBL
- CHEMBL1233057
- ZINC
- ZINC000016051653
- PDBe Ligand
- GL6
- PDB Entries
- 1xc7
Clinical Trials
- Clinical Trials
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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 32.6 mg/mL ALOGPS logP -2.3 ALOGPS logP -3 Chemaxon logS -0.95 ALOGPS pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.71 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 57.71 m3·mol-1 Chemaxon Polarizability 24.68 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 - 0.9392 Blood Brain Barrier - 0.7729 Caco-2 permeable - 0.6602 P-glycoprotein substrate Non-substrate 0.7802 P-glycoprotein inhibitor I Non-inhibitor 0.7095 P-glycoprotein inhibitor II Non-inhibitor 0.9493 Renal organic cation transporter Non-inhibitor 0.9606 CYP450 2C9 substrate Non-substrate 0.7643 CYP450 2D6 substrate Non-substrate 0.8137 CYP450 3A4 substrate Substrate 0.5461 CYP450 1A2 substrate Non-inhibitor 0.8537 CYP450 2C9 inhibitor Non-inhibitor 0.8854 CYP450 2D6 inhibitor Non-inhibitor 0.9117 CYP450 2C19 inhibitor Non-inhibitor 0.8541 CYP450 3A4 inhibitor Non-inhibitor 0.9611 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9592 Ames test Non AMES toxic 0.5512 Carcinogenicity Non-carcinogens 0.9302 Biodegradation Not ready biodegradable 0.7342 Rat acute toxicity 2.5043 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9281 hERG inhibition (predictor II) Non-inhibitor 0.8882
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-7690000000-4371bc3bdd5ebd02df36 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002s-0980000000-ac3d88f1fdf5aae75da4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2090000000-f8a02d39073992f61ce8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0930000000-b1a0b6369aeb9a6ed4f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01yc-3970000000-b9a5bd09934bf63289bc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06to-9700000000-4e5696dc296f05b61f8b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9210000000-22be08b5a4f327456e59 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]- 150.59448 predictedDeepCCS 1.0 (2019) [M+H]+ 152.99007 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.08577 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52