ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid (CFc000136425)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:57 UTC

Chemfont ID

CFc000136425

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₉N₅O₉

Average Molecular Weight

413.343

Monoisotopic Molecular Weight

413.118277212

IUPAC Name

3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-7,8-dihydro-1H-pteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C1=NC2=C(NC1)NC(=N)N=C2O

InChI Identifier

InChI=1S/C15H19N5O9/c1-3(28-14-9(24)7(22)8(23)10(29-14)13(26)27)6(21)4-2-17-11-5(18-4)12(25)20-15(16)19-11/h3,7-10,14,22-24H,2H2,1H3,(H,26,27)(H4,16,17,19,20,25)

InChI Key

GQTJAVIZTJAJRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Pterin
Glycosyl compound
O-glycosyl compound
Pteridine
Beta-hydroxy acid
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrimidine
Heteroaromatic compound
Secondary alcohol
Ketimine
Amino acid or derivatives
Ketone
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Acetal
Amine
Organopnictogen compound
Imine
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	226.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.79 m³·mol⁻¹	ChemAxon
Polarizability	37.74 Å³	ChemAxon
Number of Rings	3	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

HMDB0156017

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid (CFc000136425)

MOL for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000136425 (3,4,5-trihydroxy-6-{[1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)-1-oxopropan-2-yl]oxy}oxane-2-carboxylic acid)