ChemFOnt: Showing chemical card for 4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester (CFc000229597)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:26 UTC

Chemfont ID

CFc000229597

Molecule Identification

Common Name

4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester

Definition

CHEMBL8732 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 CHEMBL8732.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonate 4-nitro-phenyl ester	Generator
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulphonate 4-nitro-phenyl ester	Generator
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulphonic acid 4-nitro-phenyl ester	Generator
4-Nitrophenyl 4-(2-hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulfonic acid	Generator
4-Nitrophenyl 4-(2-hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulphonate	Generator
4-Nitrophenyl 4-(2-hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulphonic acid	Generator

Chemical Formula

C₂₀H₁₇N₅O₇S

Average Molecular Weight

471.44

Monoisotopic Molecular Weight

471.084869081

IUPAC Name

4-nitrophenyl 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate

Traditional Name

4-nitrophenyl 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate

CAS Registry Number

Not Available

SMILES

CCCN1C(=O)NC2=C(NC(=N2)C2=CC=C(C=C2)S(=O)(=O)OC2=CC=C(C=C2)[N+]([O-])=O)C1=O

InChI Identifier

InChI=1S/C20H17N5O7S/c1-2-11-24-19(26)16-18(23-20(24)27)22-17(21-16)12-3-9-15(10-4-12)33(30,31)32-14-7-5-13(6-8-14)25(28)29/h3-10H,2,11H2,1H3,(H,21,22)(H,23,27)

InChI Key

GRIXSFHJKXADFX-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
2-phenylimidazole
Benzenesulfonate ester
6-oxopurine
Benzenesulfonate
Purinone
Arylsulfonic acid or derivatives
Nitrobenzene
Alkaloid or derivatives
Benzenesulfonyl group
Nitroaromatic compound
Phenoxy compound
Pyrimidone
Organosulfonic acid ester
Pyrimidine
Benzenoid
Monocyclic benzene moiety
Organosulfonic acid or derivatives
Sulfonyl
Vinylogous amide
Azole
Organic sulfonic acid or derivatives
Imidazole
Heteroaromatic compound
Lactam
C-nitro compound
Organic nitro compound
Urea
Organic 1,3-dipolar compound
Organic oxoazanium
Azacycle
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic zwitterion
Organic oxide
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	0.034 g/L	ALOGPS
logP	2.98	ALOGPS
logP	4.08	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.4 m³·mol⁻¹	ChemAxon
Polarizability	45.5 Å³	ChemAxon
Number of Rings	4	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

HMDB0250063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8226001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10050439

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester (CFc000229597)

MOL for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

3D MOL for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

3D SDF for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

3D-SDF for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

PDB for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

3D PDB for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

SMILES for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

INCHI for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

Structure for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)

3D Structure for CFc000229597 (4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester)