ChemFOnt: Showing chemical card for 6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164346)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:56 UTC

Chemfont ID

CFc000164346

Molecule Identification

Common Name

6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Based on a literature review very few articles have been published on 6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulphanyl)-8-oxo-8-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulphanyl)-8-oxo-8-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulphanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulphanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₉N₅O₁₀S₂

Average Molecular Weight

517.48

Monoisotopic Molecular Weight

517.05733418

IUPAC Name

6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8lambda4-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8lambda4-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CSC1=C(C(O)CO)S(=O)C2=NC3=C(N=C12)C(O)=NC(NC1OC(C(O)C(O)C1O)C(O)=O)=N3

InChI Identifier

InChI=1S/C17H19N5O10S2/c1-33-10-4-15(34(31)11(10)3(24)2-23)19-12-5(18-4)13(28)21-17(20-12)22-14-8(27)6(25)7(26)9(32-14)16(29)30/h3,6-9,14,23-27H,2H2,1H3,(H,29,30)(H2,19,20,21,22,28)

InChI Key

DVRTWJBYYSAGHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Hexose monosaccharide
Pterin
Glycosyl compound
N-glycosyl compound
Pteridine
Aryl thioether
Aminopyrimidine
Hydroxypyrimidine
Beta-hydroxy acid
Alkylarylthioether
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
Thiophene sulfoxide
Oxane
Pyran
Pyrazine
Pyrimidine
Heteroaromatic compound
Thiophene
Secondary alcohol
Amino acid or derivatives
Amino acid
Thioether
Secondary amine
Polyol
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Amine
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organic oxide
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	8.23 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-3.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.27 m³·mol⁻¹	ChemAxon
Polarizability	47.65 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0184057

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 6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164346)

MOL for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000164346 (6-{[7-(1,2-dihydroxyethyl)-4-hydroxy-6-(methylsulfanyl)-8-oxo-8λ⁴-thieno[3,2-g]pteridin-2-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)