5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid
Accession Number
DB04266  (EXPT01888)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 411.3447
Monoisotopic: 411.140665957
Chemical Formula
C14H26N3O9P
InChI Key
BMATWAHJJFXMFA-AXFHLTTASA-N
InChI
InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1
IUPAC Name
[5-(2,4-dihydroxy-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentyl]phosphonic acid
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CNC1=C(CCCCCP(O)(O)=O)C(O)=NC(O)=N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
445357
PubChem Substance
46506658
ChemSpider
393014
HET
INJ
PDB Entries
1ejb / 1nqw

Clinical Trials

Clinical Trials
Not Available

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 Solubility3.14 mg/mLALOGPS
logP-0.85ALOGPS
logP-1.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)-0.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area216.72 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity96.05 m3·mol-1ChemAxon
Polarizability38.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9542
Blood Brain Barrier+0.5542
Caco-2 permeable-0.6584
P-glycoprotein substrateNon-substrate0.5761
P-glycoprotein inhibitor INon-inhibitor0.9204
P-glycoprotein inhibitor IINon-inhibitor0.995
Renal organic cation transporterNon-inhibitor0.9421
CYP450 2C9 substrateNon-substrate0.7188
CYP450 2D6 substrateNon-substrate0.8068
CYP450 3A4 substrateNon-substrate0.6178
CYP450 1A2 substrateNon-inhibitor0.8374
CYP450 2C9 inhibitorNon-inhibitor0.8619
CYP450 2D6 inhibitorNon-inhibitor0.9017
CYP450 2C19 inhibitorNon-inhibitor0.8264
CYP450 3A4 inhibitorNon-inhibitor0.9364
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9681
Ames testNon AMES toxic0.5588
CarcinogenicityNon-carcinogens0.8965
BiodegradationNot ready biodegradable0.9042
Rat acute toxicity2.4101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7852
hERG inhibition (predictor II)Non-inhibitor0.719
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentoses
Alternative Parents
Aminopyrimidines and derivatives / Pyrimidones / Secondary alkylarylamines / Hydropyrimidines / Organic phosphonic acids / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Secondary alcohols
show 7 more
Substituents
Pentose monosaccharide / Aminopyrimidine / Pyrimidone / Secondary aliphatic/aromatic amine / Hydropyrimidine / Pyrimidine / Organophosphonic acid / Organophosphonic acid derivative / Heteroaromatic compound / Vinylogous amide
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminouracil (CHEBI:40193)

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:55