ContaminantDB: Lamivudine acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:42:05 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045798

Identification

Common Name

Lamivudine acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate)	Generator

Chemical Formula

C₁₆H₁₈N₆O₈S₂

Average Molecular Mass

486.470 g/mol

Monoisotopic Mass

486.063 g/mol

CAS Registry Number

173602-25-0

IUPAC Name

bis(5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid)

Traditional Name

bis(5-(2-hydroxy-4-iminopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid)

SMILES

OC(=O)C1OC(CS1)N1C=CC(=N)N=C1O.OC(=O)C1OC(CS1)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/2C8H9N3O4S/c2*9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h2*1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)

InChI Key

YACUDLZGYXLWLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Not Available

Direct Parent

Nucleoside and nucleotide analogues

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Imidolactam
Monothioacetal
Oxathiolane
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	1.17 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-0.066	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	21.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91981575

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

Lamivudine acid (CHEM045798)

Structure for CHEM045798: Lamivudine acid