ChemFOnt: Showing chemical card for 6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135225)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:02 UTC

Chemfont ID

CFc000135225

Molecule Identification

Common Name

6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review very few articles have been published on 6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({5-[(3ar,6as)-2-hydroxy-1H,3ah,4H,6H,6ah-thieno[3,4-D]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₄N₂O₉S

Average Molecular Weight

420.43

Monoisotopic Molecular Weight

420.120251535

IUPAC Name

6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({5-[(3aS,6aR)-2-hydroxy-3H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(CCCCC(=O)OC2([H])OC([H])(C(O)=O)C([H])(O)C([H])(O)C2([H])O)SC[C@]2([H])N=C(O)N[C@]12[H]

InChI Identifier

InChI=1S/C16H24N2O9S/c19-8(26-15-12(22)10(20)11(21)13(27-15)14(23)24)4-2-1-3-7-9-6(5-28-7)17-16(25)18-9/h6-7,9-13,15,20-22H,1-5H2,(H,23,24)(H2,17,18,25)/t6-,7?,9-,10?,11?,12?,13?,15?/m0/s1

InChI Key

MPWBWPIYTCQUIH-GJZHVUOSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Biotin and derivatives

Sub Class

Not Available

Direct Parent

Biotin and derivatives

Alternative Parents

Substituents

Biotin
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Imidazolyl carboxylic acid derivative
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Oxane
Pyran
Monosaccharide
2-imidazoline
Thiolane
Isourea
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Thioether
Polyol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.92 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	15.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.87 m³·mol⁻¹	ChemAxon
Polarizability	40.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0154817

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-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135225)

MOL for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000135225 (6-({5-[(3aR,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)