ChemFOnt: Showing chemical card for [(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid (CFc000136452)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:00 UTC

Chemfont ID

CFc000136452

Molecule Identification

Common Name

[(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid

Definition

[(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring. Based on a literature review very few articles have been published on [(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4,5-Trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonate	Generator
[(3,4,5-Trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulphonate	Generator
[(3,4,5-Trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₇H₂₀N₄O₉S

Average Molecular Weight

456.43

Monoisotopic Molecular Weight

456.095099414

IUPAC Name

[(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid

Traditional Name

(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10-yl}pentan-2-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N(CC(OS(O)(=O)=O)C(O)C(O)CO)C1=NC(=O)N=C(O)C1=N2

InChI Identifier

InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)

InChI Key

RNPJQMNNIYFWLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

Flavin
Diazanaphthalene
Quinoxaline
Pyrimidone
Hydroxypyrimidine
Pyrazine
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen 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	0.41 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	201.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.58 m³·mol⁻¹	ChemAxon
Polarizability	42.03 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0156044

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16108614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23080689

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-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid (CFc000136452)

MOL for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

PDB for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

SMILES for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

INCHI for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

Structure for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000136452 ([(3,4,5-trihydroxy-1-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-2-yl)oxy]sulfonic acid)