ChemFOnt: Showing chemical card for 2-Thiouric acid (CFc000224860)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:43 UTC

Chemfont ID

CFc000224860

Molecule Identification

Common Name

2-Thiouric acid

Definition

2-sulfanyl-9H-purine-6,8-diol belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group. Based on a literature review very few articles have been published on 2-sulfanyl-9H-purine-6,8-diol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Sulphanyl-9H-purine-6,8-diol	Generator
2-Thioate	Generator
2-Thioic acid	Generator

Chemical Formula

C₅H₄N₄O₂S

Average Molecular Weight

184.17

Monoisotopic Molecular Weight

184.005496559

IUPAC Name

2-sulfanylidene-2,3,6,7,8,9-hexahydro-1H-purine-6,8-dione

Traditional Name

2-sulfanylidene-1,3,7,9-tetrahydropurine-6,8-dione

CAS Registry Number

Not Available

SMILES

O=C1NC2=C(N1)C(=O)NC(=S)N2

InChI Identifier

InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

InChI Key

JDAXHCJXSLHZAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Thioxanthines

Alternative Parents

Substituents

Thioxanthine
6-oxopurine
Purinone
2-thiopyrimidine
Thiopyrimidine
Pyrimidone
Pyrimidinethione
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Thiourea
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.98 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.65	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	82.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.62 m³·mol⁻¹	ChemAxon
Polarizability	16.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245324

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2298750

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 2-Thiouric acid (CFc000224860)

MOL for CFc000224860 (2-Thiouric acid)

3D MOL for CFc000224860 (2-Thiouric acid)

3D SDF for CFc000224860 (2-Thiouric acid)

3D-SDF for CFc000224860 (2-Thiouric acid)

PDB for CFc000224860 (2-Thiouric acid)

3D PDB for CFc000224860 (2-Thiouric acid)

SMILES for CFc000224860 (2-Thiouric acid)

INCHI for CFc000224860 (2-Thiouric acid)

Structure for CFc000224860 (2-Thiouric acid)

3D Structure for CFc000224860 (2-Thiouric acid)