ContaminantDB: Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:37:02 UTC

Update Date

2026-03-27 01:11:37 UTC

Accession Number

CHEM043120

Identification

Common Name

Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-

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
N-[9-({[1,3-bis(acetyloxy)propan-2-yl]oxy}methyl)-6-hydroxy-9H-purin-2-yl]ethanimidate	Generator

Chemical Formula

C₁₅H₁₉N₅O₇

Average Molecular Mass

381.345 g/mol

Monoisotopic Mass

381.128 g/mol

CAS Registry Number

86357-14-4

IUPAC Name

N-[9-({[1,3-bis(acetyloxy)propan-2-yl]oxy}methyl)-6-hydroxy-9H-purin-2-yl]ethanimidic acid

Traditional Name

N-[9-({[1,3-bis(acetyloxy)propan-2-yl]oxy}methyl)-6-hydroxypurin-2-yl]ethanimidic acid

SMILES

CC(=O)OCC(COC(C)=O)OCN1C=NC2=C1N=C(N=C(C)O)N=C2O

InChI Identifier

InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)

InChI Key

PEZKHGVZZSQDPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Alkyldiacylglycerols

Alternative Parents

Substituents

Alkyldiacylglycerol
6-oxopurine
Hypoxanthine
Imidazopyrimidine
N-acetylarylamine
Purine
N-arylamide
Pyrimidone
Dicarboxylic acid or derivatives
N-substituted imidazole
Pyrimidine
Acetamide
Heteroaromatic compound
Vinylogous amide
Azole
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
Organopnictogen 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	1.74 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.49	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.25 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.75 m³·mol⁻¹	ChemAxon
Polarizability	36.66 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	splash10-0f7x-0916000000-d40d974f602020456a59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-d877f00b1802c442f904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-0900000000-d7929443965158d90eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-7309000000-b1fadf34d10f1b12acf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9202000000-69a7b091add78604e245	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-00fd614bbc5aaacc2f44	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

10134423

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

Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]- (CHEM043120)

Structure for CHEM043120: Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-