ChemFOnt: Showing chemical card for 6-Amino-9H-purine-9-propanoic acid (CFc000011160)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:50 UTC

Chemfont ID

CFc000011160

Molecule Identification

Common Name

6-Amino-9H-purine-9-propanoic acid

Definition

6-Amino-9H-purine-9-propanoic acid is found in mushrooms. 6-Amino-9H-purine-9-propanoic acid is isolated from Lentinus edodes (shiitake

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Amino-9H-purine-9-propanoate	Generator
9-(2-Carboxyethyl)adenine	HMDB
3-(9-Adeninyl)propionic acid	HMDB
3-(6-Amino-9H-purin-9-yl)propanoate	HMDB

Chemical Formula

C₈H₉N₅O₂

Average Molecular Weight

207.1894

Monoisotopic Molecular Weight

207.075624557

IUPAC Name

3-(6-amino-9H-purin-9-yl)propanoic acid

Traditional Name

3-(6-aminopurin-9-yl)propanoic acid

CAS Registry Number

4244-47-7

SMILES

NC1=NC=NC2=C1N=CN2CCC(O)=O

InChI Identifier

InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

InChI Key

QXAYJKFBMWMARF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029939)
Cytoplasm (HMDB: HMDB0029939)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029939)

Source

Endogenous

Endogenous (HMDB: HMDB0029939)

Plant

Plant (HMDB: HMDB0029939)

Exogenous

Food

Food (HMDB: HMDB0029939)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0029939)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.56 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.28 m³·mol⁻¹	ChemAxon
Polarizability	19.55 Å³	ChemAxon
Number of Rings	2	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

HMDB0029939

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001210

KNApSAcK ID

C00054877

Chemspider ID

223969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

255450

PDB ID

Not Available

ChEBI ID

681033

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Amino-9H-purine-9-propanoic acid (CFc000011160)

MOL for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

3D MOL for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

3D SDF for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

3D-SDF for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

PDB for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

3D PDB for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

SMILES for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

INCHI for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

Structure for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)

3D Structure for CFc000011160 (6-Amino-9H-purine-9-propanoic acid)