ChemFOnt: Showing chemical card for 9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester (CFc000231190)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:21 UTC

Chemfont ID

CFc000231190

Molecule Identification

Common Name

9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester

Definition

9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester, also known as methyl 4-(adenin-9-yl)-2-hydroxybutanoate, 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. Based on a literature review a significant number of articles have been published on 9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9H-Purine-9-butanoate, 6-amino-a-hydroxy-, methyl ester	Generator
9H-Purine-9-butanoate, 6-amino-alpha-hydroxy-, methyl ester	Generator
9H-Purine-9-butanoate, 6-amino-α-hydroxy-, methyl ester	Generator
9H-Purine-9-butanoic acid, 6-amino-a-hydroxy-, methyl ester	Generator
9H-Purine-9-butanoic acid, 6-amino-α-hydroxy-, methyl ester	Generator
Methyl 4-(adenin-9-yl)-2-hydroxybutanoate	HMDB

Chemical Formula

C₁₀H₁₃N₅O₃

Average Molecular Weight

251.246

Monoisotopic Molecular Weight

251.101839299

IUPAC Name

methyl 4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoate

Traditional Name

methyl 4-(6-aminopurin-9-yl)-2-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)CCN1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C10H13N5O3/c1-18-10(17)6(16)2-3-15-5-14-7-8(11)12-4-13-9(7)15/h4-6,16H,2-3H2,1H3,(H2,11,12,13)

InChI Key

HNKGMGPCSSJYOT-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
Fatty acid ester
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Fatty acyl
Methyl ester
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.92 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-1.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	4.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.25 m³·mol⁻¹	ChemAxon
Polarizability	24.53 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

HMDB0251658

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9833607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11658872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester (CFc000231190)

MOL for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

3D MOL for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

3D SDF for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

3D-SDF for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

PDB for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

3D PDB for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

SMILES for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

INCHI for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

Structure for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)

3D Structure for CFc000231190 (9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester)