ChemFOnt: Showing chemical card for uric acid oxalate (CFc000239237)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:08 UTC

Chemfont ID

CFc000239237

Molecule Identification

Common Name

uric acid oxalate

Definition

4-hydroxy-9,12-dioxa-1,3,5,8-tetraazatricyclo[6.4.1.0²,⁶]trideca-2(6),4-diene-7,10,11,13-tetrone 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-hydroxy-9,12-dioxa-1,3,5,8-tetraazatricyclo[6.4.1.0²,⁶]trideca-2(6),4-diene-7,10,11,13-tetrone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Urate oxalate	Generator
Uric acid oxalic acid	Generator

Chemical Formula

C₇H₂N₄O₇

Average Molecular Weight

254.114

Monoisotopic Molecular Weight

253.99234842

IUPAC Name

9,12-dioxa-1,3,5,8-tetraazatricyclo[6.4.1.0^{2,6}]tridec-2(6)-ene-4,7,10,11,13-pentone

Traditional Name

9,12-dioxa-1,3,5,8-tetraazatricyclo[6.4.1.0^{2,6}]tridec-2(6)-ene-4,7,10,11,13-pentone

CAS Registry Number

Not Available

SMILES

O=C1NC2=C(N1)C(=O)N1OC(=O)C(=O)ON2C1=O

InChI Identifier

InChI=1S/C7H2N4O7/c12-3-1-2(9-6(15)8-1)10-7(16)11(3)18-5(14)4(13)17-10/h(H2,8,9,15)

InChI Key

MVCXLXMFMRXXQS-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
Purinone
6-oxopurine
Alkaloid or derivatives
Pyrimidone
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
Urea
Lactam
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.24 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	18.32 Å³	ChemAxon
Number of Rings	3	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

HMDB0259720

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65793501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129630619

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for uric acid oxalate (CFc000239237)

MOL for CFc000239237 (uric acid oxalate)

3D MOL for CFc000239237 (uric acid oxalate)

3D SDF for CFc000239237 (uric acid oxalate)

3D-SDF for CFc000239237 (uric acid oxalate)

PDB for CFc000239237 (uric acid oxalate)

3D PDB for CFc000239237 (uric acid oxalate)

SMILES for CFc000239237 (uric acid oxalate)

INCHI for CFc000239237 (uric acid oxalate)

Structure for CFc000239237 (uric acid oxalate)

3D Structure for CFc000239237 (uric acid oxalate)