ChemFOnt: Showing chemical card for Griseolic acid (CFc000222924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:08 UTC

Chemfont ID

CFc000222924

Molecule Identification

Common Name

Griseolic acid

Definition

Griseolic acid, also known as griseolate, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a small amount of articles have been published on Griseolic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Griseolate	Generator
5-(6-Amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6ah-furo[3,2-b]furan-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₃N₅O₈

Average Molecular Weight

379.285

Monoisotopic Molecular Weight

379.076412399

IUPAC Name

5-(6-amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

Traditional Name

5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)

InChI Key

IAPZXUKYTCQQFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
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	6.66 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.85 m³·mol⁻¹	ChemAxon
Polarizability	33.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242674

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018645

Chemspider ID

113211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Griseolic acid (CFc000222924)

MOL for CFc000222924 (Griseolic acid)

3D MOL for CFc000222924 (Griseolic acid)

3D SDF for CFc000222924 (Griseolic acid)

3D-SDF for CFc000222924 (Griseolic acid)

PDB for CFc000222924 (Griseolic acid)

3D PDB for CFc000222924 (Griseolic acid)

SMILES for CFc000222924 (Griseolic acid)

INCHI for CFc000222924 (Griseolic acid)

Structure for CFc000222924 (Griseolic acid)

3D Structure for CFc000222924 (Griseolic acid)