ContaminantDB: 1,3-dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:49:12 UTC

Update Date

2026-03-27 00:37:54 UTC

Accession Number

CHEM045083

Identification

Common Name

1,3-dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄ClN₅O₄

Average Molecular Mass

327.730 g/mol

Monoisotopic Mass

327.073 g/mol

CAS Registry Number

172529-93-0

IUPAC Name

1,3-dimethyl 2-[2-(6-chloro-2-imino-2,9-dihydro-1H-purin-9-yl)ethyl]propanedioate

Traditional Name

1,3-dimethyl 2-[2-(6-chloro-2-imino-1H-purin-9-yl)ethyl]propanedioate

SMILES

COC(=O)C(CCN1C=NC2=C(Cl)NC(=N)N=C12)C(=O)OC

InChI Identifier

InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)

InChI Key

SALNWJHEVGXTER-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Aminopyrimidine
Halopyrimidine
Fatty acid ester
N-substituted imidazole
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Fatty acyl
1,3-dicarbonyl compound
Pyrimidine
Imidazole
Azole
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.07 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-0.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.43	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.75 m³·mol⁻¹	ChemAxon
Polarizability	30.74 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-0039000000-7314073e9ab2e604f6ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0911000000-f91b37fa70354156622b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0knj-3930000000-ee5a290986cc9c5806cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0091000000-be9ec163c02108f5c5fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0982000000-44c35ccdcf8b6b75b89f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o0-3900000000-b59a345f42c45a6f6030	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

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

9949313

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

1,3-dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate (CHEM045083)

Structure for CHEM045083: 1,3-dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate