ChemFOnt: Showing chemical card for Calamene (CFc000334028)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:44 UTC

Chemfont ID

CFc000334028

Molecule Identification

Common Name

Calamene

Definition

Calamene is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Calamene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Calamene can be found in a number of food items such as common oregano, star anise, german camomile, and sweet bay, which makes calamene a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂ClN₅O₄

Average Molecular Weight

301.686

Monoisotopic Molecular Weight

301.057781604

IUPAC Name

2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)

InChI Key

MHDPPLULTMGBSI-UHFFFAOYSA-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-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Aryl chloride
Aryl halide
Monosaccharide
Imidolactam
N-substituted imidazole
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Organohalogen compound
Amine
Organochloride
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)
Star anise (FooDB: FOOD00090)

Herb

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.61 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-1.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.22 m³·mol⁻¹	ChemAxon
Polarizability	27.39 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

HMDB0258160

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005802

KNApSAcK ID

C00002996

Chemspider ID

298829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

337175

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Calamene (CFc000334028)

MOL for CFc000334028 (Calamene)

3D MOL for CFc000334028 (Calamene)

3D SDF for CFc000334028 (Calamene)

3D-SDF for CFc000334028 (Calamene)

PDB for CFc000334028 (Calamene)

3D PDB for CFc000334028 (Calamene)

SMILES for CFc000334028 (Calamene)

INCHI for CFc000334028 (Calamene)

Structure for CFc000334028 (Calamene)

3D Structure for CFc000334028 (Calamene)