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Hydroxypropyl tetrahydropyrantriol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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Identification

Generic Name
Hydroxypropyl tetrahydropyrantriol
DrugBank Accession Number
DB13121
Background

Hydroxypropyl tetrahydropyrantriol has been used in trials studying the basic science of Aging.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 192.211
Monoisotopic: 192.099773615
Chemical Formula
C8H16O5
Synonyms
Not Available
External IDs
  • Er4017
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4U3GMG1OT1
CAS number
439685-79-7
InChI Key
KOGFZZYPPGQZFZ-QVAPDBTGSA-N
InChI
InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4?,5-,6+,7+,8+/m1/s1
IUPAC Name
(2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-triol
SMILES
CC(O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
16666733
PubChem Substance
347829244
ChemSpider
17599771
RxNav
1747475
ChEMBL
CHEMBL479843

Clinical Trials

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Not AvailableCompletedBasic ScienceAging1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility572.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-2.1Chemaxon
logS0.47ALOGPS
pKa (Strongest Acidic)12.7Chemaxon
pKa (Strongest Basic)-2.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.18 m3·mol-1Chemaxon
Polarizability19.37 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05ec-8900000000-ceafe2a36e1f7a30759c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-89bb61a15c36022ae3a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3900000000-222523d9c86aff46eee3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c75e2d0cbb8d14498900
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-10998d9c695ad12a656c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9200000000-e9bd670b2a3df3fad1b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9100000000-231a5075474327c9dff7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.7967727
predicted
DarkChem Lite v0.1.0
[M-H]-142.55777
predicted
DeepCCS 1.0 (2019)
[M+H]+145.5950727
predicted
DarkChem Lite v0.1.0
[M+H]+144.95334
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.8669727
predicted
DarkChem Lite v0.1.0
[M+Na]+151.2939
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:25 / Updated at June 12, 2020 16:53