Pentyl Trihydrogen Diphosphate

Identification

Generic Name
Pentyl Trihydrogen Diphosphate
DrugBank Accession Number
DB02707
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 248.108
Monoisotopic: 248.021475826
Chemical Formula
C5H14O7P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic pyrophosphates
Direct Parent
Organic pyrophosphates
Alternative Parents
Monoalkyl phosphates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VFFCVKZHJFIUBM-UHFFFAOYSA-N
InChI
InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)
IUPAC Name
{[hydroxy(pentyloxy)phosphoryl]oxy}phosphonic acid
SMILES
CCCCCO[P@](O)(=O)OP(O)(O)=O

References

General References
Not Available
PubChem Compound
448673
PubChem Substance
46507221
ChemSpider
395401
ZINC
ZINC000012502488
PDBe Ligand
P25
PDB Entries
1t9b / 1t9d

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility9.04 mg/mLALOGPS
logP0.57ALOGPS
logP0.7Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.29 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity48.48 m3·mol-1Chemaxon
Polarizability20.13 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7754
Blood Brain Barrier+0.9322
Caco-2 permeable-0.6242
P-glycoprotein substrateNon-substrate0.5219
P-glycoprotein inhibitor INon-inhibitor0.8889
P-glycoprotein inhibitor IINon-inhibitor0.9697
Renal organic cation transporterNon-inhibitor0.9289
CYP450 2C9 substrateNon-substrate0.7677
CYP450 2D6 substrateNon-substrate0.8337
CYP450 3A4 substrateNon-substrate0.598
CYP450 1A2 substrateNon-inhibitor0.8389
CYP450 2C9 inhibitorNon-inhibitor0.8397
CYP450 2D6 inhibitorNon-inhibitor0.8894
CYP450 2C19 inhibitorNon-inhibitor0.8298
CYP450 3A4 inhibitorNon-inhibitor0.9279
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9162
Ames testNon AMES toxic0.8157
CarcinogenicityNon-carcinogens0.6287
BiodegradationReady biodegradable0.5
Rat acute toxicity1.7450 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8467
hERG inhibition (predictor II)Non-inhibitor0.8014
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004j-9600000000-27d9a5545c839496213f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-1486a4b7c0235973fc30
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-0950000000-6f41b1313b31109f3aff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9000000000-13a84567b26103e8bdce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9330000000-54da4f46f39eb52141ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r2-9000000000-545adad47edcb865b516
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-a3ddbffe59a79724cf9e
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]-141.37227
predicted
DeepCCS 1.0 (2019)
[M+H]+145.20088
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.9695
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45