ContaminantDB: Alovudine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:49:08 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019100

Identification

Common Name

Alovudine

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-(3'-Fluoro-3'-deoxy-beta-D-erythropentofuranosyl)thymine	MeSH
3'-Fluoro-3'-deoxythymidine	MeSH
3'-Fluoro-2',3'-dideoxythymidine	MeSH
FDDT	MeSH
(18)FLT CPD	MeSH
(18F)3'-Deoxy-3'-fluorothymidine	MeSH
3'-Fluorothymidine	MeSH
3'-(F-18)Fluoro-3'-deoxythymidine	MeSH
3'-Deoxy-3'-(18F)fluorothymidine	MeSH
18F-FLT	MeSH
3'-Deoxy-3'-fluorothymidine	MeSH
(18F)FLT	MeSH
CL-184824Alovudine	ChEMBL
Alovudine	MeSH

Chemical Formula

C₁₀H₁₃FN₂O₄

Average Molecular Mass

244.222 g/mol

Monoisotopic Mass

244.086 g/mol

CAS Registry Number

25526-93-6

IUPAC Name

1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methyl-1,2-dihydropyrimidin-2-one

Traditional Name

alovudine

SMILES

[H][C@]1(F)C[C@@]([H])(O[C@]1([H])CO)N1C=C(C)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

InChI Key

UXCAQJAQSWSNPQ-XLPZGREQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Alkyl fluoride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.9 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	0.14	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.04 m³·mol⁻¹	ChemAxon
Polarizability	22.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-d6e6ac938be84414b0be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-534fbb37709931cf64c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7j-9500000000-11609195af94781bb638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-2790000000-5142de17dc20fe937eb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004u-5960000000-62aff926e4ccc68d6c4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-89dee290ec56e233263f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB06198

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Alovudine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

33039

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Alovudine (CHEM019100)

Structure for CHEM019100: Alovudine