ChemFOnt: Showing chemical card for {5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid (CFc000142998)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:07 UTC

Chemfont ID

CFc000142998

Molecule Identification

Common Name

{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid

Definition

{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review very few articles have been published on {5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonate	Generator
{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulphonate	Generator
{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₇NO₉S

Average Molecular Weight

435.4

Monoisotopic Molecular Weight

435.062402305

IUPAC Name

{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid

Traditional Name

{5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1OS(O)(=O)=O)C1(CO)CO1)C=C2O

InChI Identifier

InChI=1S/C19H17NO9S/c1-20-10-5-3-2-4-9(10)16(23)13-11(22)6-12-14(15(13)20)17(29-30(24,25)26)18(28-12)19(7-21)8-27-19/h2-6,17-18,21-22H,7-8H2,1H3,(H,24,25,26)

InChI Key

GPCBBBVKIURCKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Organic sulfuric acid or derivatives
Azacycle
Ether
Oxacycle
Dialkyl ether
Oxirane
Alcohol
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen 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	1.77 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.27	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.51 m³·mol⁻¹	ChemAxon
Polarizability	40.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162590

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 {5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid (CFc000142998)

MOL for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

3D MOL for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

3D SDF for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

3D-SDF for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

PDB for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

3D PDB for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

SMILES for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

INCHI for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

Structure for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)

3D Structure for CFc000142998 ({5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl}oxidanesulfonic acid)