ChemFOnt: Showing chemical card for Benzyladenine 7-O-beta-D-glucoside (CFc000282159)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:15 UTC

Chemfont ID

CFc000282159

Molecule Identification

Common Name

Benzyladenine 7-O-beta-D-glucoside

Definition

Benzyladenine 7-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyladenine 7-o-beta-d-glucoside can be found in soy bean, which makes benzyladenine 7-o-beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzyladenine 7-O-b-D-glucoside	Generator
Benzyladenine 7-O-β-D-glucoside	Generator

Chemical Formula

C₁₈H₂₁N₅O₅

Average Molecular Weight

387.3898

Monoisotopic Molecular Weight

387.154268807

IUPAC Name

(3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

None

SMILES

OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2

InChI Identifier

InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18?/m1/s1

InChI Key

MFMRRPHRZQYKIJ-XPDDWETNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Oxane
Pyrimidine
Imidolactam
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Polyol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302643)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.28 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.74	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.88 m³·mol⁻¹	ChemAxon
Polarizability	38.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005550

KNApSAcK ID

Not Available

Chemspider ID

59696369

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 Benzyladenine 7-O-beta-D-glucoside (CFc000282159)

MOL for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

3D MOL for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

3D SDF for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

3D-SDF for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

PDB for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

3D PDB for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

SMILES for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

INCHI for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

Structure for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)

3D Structure for CFc000282159 (Benzyladenine 7-O-beta-D-glucoside)