ChemFOnt: Showing chemical card for beta-D-3-Ribofuranosyluric acid (CFc000011141)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:48 UTC

Chemfont ID

CFc000011141

Molecule Identification

Common Name

beta-D-3-Ribofuranosyluric acid

Definition

beta-D-3-Ribofuranosyluric acid is found in animal foods. beta-D-3-Ribofuranosyluric acid is isolated from beef bloo

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-D-3-Ribofuranosylate	Generator
b-D-3-Ribofuranosylic acid	Generator
beta-D-3-Ribofuranosylate	Generator
beta-D-3-Ribofuranosylic acid	Generator
Β-D-3-ribofuranosylate	Generator
Β-D-3-ribofuranosylic acid	Generator
3-(beta-D-Ribofuranosyl)uric acid	HMDB
3-Ribosyluric acid	HMDB
Urate-3-ribonucleoside	HMDB
Uric acid ribonucleoside	HMDB
Uric acid riboside	HMDB

Chemical Formula

C₁₀H₁₂N₄O₇

Average Molecular Weight

300.2249

Monoisotopic Molecular Weight

300.070598758

IUPAC Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-3,9-dihydro-2H-purin-2-one

Traditional Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-9H-purin-2-one

CAS Registry Number

2124-54-1

SMILES

OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)

InChI Key

MFGPUMDDJCTHOI-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

Glycosyl compound
N-glycosyl compound
Xanthine
Pentose monosaccharide
Purinone
Alkaloid or derivatives
Hydroxypyrimidine
Pyrimidone
Monosaccharide
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Azole
Imidazole
Secondary alcohol
Azacycle
Oxacycle
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 23163809)

Cellular substructure

Extracellular (HMDB: HMDB0029920)
Cytoplasm (HMDB: HMDB0029920)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029920)

Source

Endogenous

Endogenous (HMDB: HMDB0029920)

Exogenous

Food

Food (HMDB: HMDB0029920)

Exogenous (HMDB: HMDB0029920)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.2 m³·mol⁻¹	ChemAxon
Polarizability	26.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029920

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001177

KNApSAcK ID

Not Available

Chemspider ID

35013099

KEGG Compound ID

C05513

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750925

PDB ID

Not Available

ChEBI ID

50547

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-D-3-Ribofuranosyluric acid (CFc000011141)

MOL for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

3D MOL for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

3D SDF for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

3D-SDF for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

PDB for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

3D PDB for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

SMILES for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

INCHI for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

Structure for CFc000011141 (beta-D-3-Ribofuranosyluric acid)

3D Structure for CFc000011141 (beta-D-3-Ribofuranosyluric acid)