ChemFOnt: Showing chemical card for 4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (CFc000236415)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:55 UTC

Chemfont ID

CFc000236415

Molecule Identification

Common Name

4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid

Definition

4-(2-hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulfonic acid 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 4-(2-hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-Hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulfonate	Generator
4-(2-Hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulphonate	Generator
4-(2-Hydroxy-6-oxo-1-propyl-6,7-dihydro-1H-purin-8-yl)benzene-1-sulphonic acid	Generator
4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate	Generator
4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulphonate	Generator
4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulphonic acid	Generator
1-Propyl-8-(4-sulfophenyl)xanthine	MeSH
1-Propyl-8-p-sulfophenylxanthine	MeSH

Chemical Formula

C₁₄H₁₄N₄O₅S

Average Molecular Weight

350.35

Monoisotopic Molecular Weight

350.068490741

IUPAC Name

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

Traditional Name

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCN1C(=O)NC2=C(NC(=N2)C2=CC=C(C=C2)S(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)

InChI Key

UYDRRQPGDSIMNU-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

2-phenylimidazole
Xanthine
6-oxopurine
Purinone
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Alkaloid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
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	0.066 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	0.094	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.82 m³·mol⁻¹	ChemAxon
Polarizability	34.72 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	No	ChemAxon

External Links

HMDB ID

HMDB0256891

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4470958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-3,7-dihydropurin-8-yl)benzenesulfonic acid (CFc000236415)

MOL for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

3D MOL for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

3D SDF for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

3D-SDF for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

PDB for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

3D PDB for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

SMILES for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

INCHI for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

Structure for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)

3D Structure for CFc000236415 (4-(2,6-Dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid)