NAV

(5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate

Identification

Generic Name
(5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate
DrugBank Accession Number
DB04060
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 305.221
Monoisotopic: 305.066438383
Chemical Formula
C11H16NO7P
Synonyms
Not Available
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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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
C-glycosyl compounds
Alternative Parents
Pyridinones / Monoalkyl phosphates / Methylpyridines / Dihydropyridines / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Lactams / Oxacyclic compounds / Dialkyl ethers
show 5 more
Substituents
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / C-glycosyl compound / Dialkyl ether / Dihydropyridine / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ribitol phosphate, C-glycosylpyridine (CHEBI:44126)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MUWYCJQCZPFLFI-IVZWLZJFSA-N
InChI
InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
CC1=CC(=CNC1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

References

General References
Not Available
PubChem Compound
17754095
PubChem Substance
46506947
ChemSpider
16744120
ZINC
ZINC000012504117
PDBe Ligand
MTR
PDB Entries
1ngt

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
logP-1.4Chemaxon
pKa (Strongest Acidic)1.24Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.32 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.57 m3·mol-1Chemaxon
Polarizability27.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8464
Blood Brain Barrier+0.8344
Caco-2 permeable-0.7099
P-glycoprotein substrateNon-substrate0.6485
P-glycoprotein inhibitor INon-inhibitor0.8685
P-glycoprotein inhibitor IINon-inhibitor0.9824
Renal organic cation transporterNon-inhibitor0.9357
CYP450 2C9 substrateNon-substrate0.7777
CYP450 2D6 substrateNon-substrate0.8031
CYP450 3A4 substrateSubstrate0.5185
CYP450 1A2 substrateNon-inhibitor0.748
CYP450 2C9 inhibitorNon-inhibitor0.8478
CYP450 2D6 inhibitorNon-inhibitor0.8996
CYP450 2C19 inhibitorNon-inhibitor0.7915
CYP450 3A4 inhibitorNon-inhibitor0.8404
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8721
Ames testNon AMES toxic0.6505
CarcinogenicityNon-carcinogens0.8539
BiodegradationNot ready biodegradable0.9006
Rat acute toxicity2.4414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9694
hERG inhibition (predictor II)Non-inhibitor0.8703
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-MSsplash10-006t-6910000000-b8f3d8c6d2c3a076eb36
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1692000000-cf079c6944ec1fe1fe5d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2009000000-5b574642714bff422c5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5i-0920000000-588c20c28617b063366a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-748238b1c3b922cce79f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-9f1aab53a08a88098a70
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-0910000000-37f4713fd4ecde1cf47d
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]-160.34412
predicted
DeepCCS 1.0 (2019)
[M+H]+162.73973
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.75058
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52