ChemFOnt: Showing chemical card for 3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid (CFc000237257)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:28 UTC

Chemfont ID

CFc000237257

Molecule Identification

Common Name

3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid

Definition

3-benzyl-1-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purine-8-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 3-benzyl-1-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purine-8-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Benzyl-1-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purine-8-sulfonate	Generator
3-Benzyl-1-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purine-8-sulphonate	Generator
3-Benzyl-1-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purine-8-sulphonic acid	Generator
3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonate	Generator
3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulphonate	Generator
3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulphonic acid	Generator

Chemical Formula

C₁₃H₁₂N₄O₅S

Average Molecular Weight

336.32

Monoisotopic Molecular Weight

336.052840676

IUPAC Name

3-benzyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-sulfonic acid

Traditional Name

3-benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)N(CC2=CC=CC=C2)C2=C(NC(=N2)S(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C13H12N4O5S/c1-16-11(18)9-10(15-12(14-9)23(20,21)22)17(13(16)19)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,15)(H,20,21,22)

InChI Key

LZHDQOHDQFCVRM-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
6-oxopurine
Purinone
Arylsulfonic acid or derivatives
Alkaloid or derivatives
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
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
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	0.16 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	0.82	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	31.03 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

HMDB0257733

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54060380

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid (CFc000237257)

MOL for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

3D MOL for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

3D SDF for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

3D-SDF for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

PDB for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

3D PDB for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

SMILES for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

INCHI for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

Structure for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)

3D Structure for CFc000237257 (3-Benzyl-1-methyl-2,6-dioxo-7H-purine-8-sulfonic acid)