ChemFOnt: Showing chemical card for Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester (CFc000234322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:06 UTC

Chemfont ID

CFc000234322

Molecule Identification

Common Name

Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester

Definition

ML 1035 belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on ML 1035.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-5-chloro-2-(2-(methylsulfinyl)ethoxy)-N-(2-(diethylamino)ethyl)benzamide	MeSH
Acetate, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester	Generator

Chemical Formula

C₁₈H₁₉ClN₄O₆

Average Molecular Weight

422.82

Monoisotopic Molecular Weight

422.099312

IUPAC Name

3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-2-hydroxypropyl 2-(4-chlorophenoxy)acetate

Traditional Name

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl 4-chlorophenoxyacetate

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CC(O)COC(=O)COC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C18H19ClN4O6/c1-21-16-15(17(26)22(2)18(21)27)23(10-20-16)7-12(24)8-29-14(25)9-28-13-5-3-11(19)4-6-13/h3-6,10,12,24H,7-9H2,1-2H3

InChI Key

YMCNTAHTWKEECY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
Phenoxyacetate
Purinone
6-oxopurine
Alkaloid or derivatives
Phenoxy compound
Phenol ether
Pyrimidone
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
Pyrimidine
N-substituted imidazole
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
Urea
Secondary alcohol
Lactam
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162139

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester (CFc000234322)

MOL for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

3D MOL for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

3D SDF for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

3D-SDF for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

PDB for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

3D PDB for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

SMILES for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

INCHI for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

Structure for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)

3D Structure for CFc000234322 (Acetic acid, (4-chlorophenoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester)