ChemFOnt: Showing chemical card for N-6-Isopent-2-enyl-adenosine (CFc000281783)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:31 UTC

Chemfont ID

CFc000281783

Molecule Identification

Common Name

N-6-Isopent-2-enyl-adenosine

Definition

N-6-isopent-2-enyl-adenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). N-6-isopent-2-enyl-adenosine can be found in wild celery, which makes N-6-isopent-2-enyl-adenosine a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁N₅O₄

Average Molecular Weight

335.364

Monoisotopic Molecular Weight

335.159354176

IUPAC Name

(2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

(2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol

CAS Registry Number

None

SMILES

[H][C@@]1(CO)O[C@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m0/s1

InChI Key

USVMJSALORZVDV-OXUWNYNTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302267)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.23 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.43	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	35.02 Å³	ChemAxon
Number of Rings	3	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

HMDB0302267

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003961

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 N-6-Isopent-2-enyl-adenosine (CFc000281783)

MOL for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

3D MOL for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

3D SDF for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

3D-SDF for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

PDB for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

3D PDB for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

SMILES for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

INCHI for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

Structure for CFc000281783 (N-6-Isopent-2-enyl-adenosine)

3D Structure for CFc000281783 (N-6-Isopent-2-enyl-adenosine)