ChemFOnt: Showing chemical card for 2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140461)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:31 UTC

Chemfont ID

CFc000140461

Molecule Identification

Common Name

2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid

Definition

2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid 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. Based on a literature review very few articles have been published on 2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate	Generator

Chemical Formula

C₂₀H₂₅N₅O₁₄

Average Molecular Weight

559.441

Monoisotopic Molecular Weight

559.139800505

IUPAC Name

2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid

Traditional Name

2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}purin-6-yl)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C20H25N5O14/c26-2-6-13(38-20-11(31)9(29)10(30)14(39-20)19(35)36)12(32)17(37-6)25-4-23-8-15(21-3-22-16(8)25)24-5(18(33)34)1-7(27)28/h3-6,9-14,17,20,26,29-32H,1-2H2,(H,27,28)(H,33,34)(H,35,36)(H,21,22,24)

InChI Key

AFYHEODTSPQITA-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
1-o-glucuronide
O-glucuronide
Aspartic acid or derivatives
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Tricarboxylic acid or derivatives
Aminopyrimidine
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Pyrimidine
Pyran
Hydroxy acid
Oxane
Monosaccharide
N-substituted imidazole
Imidolactam
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Secondary alcohol
Amino acid or derivatives
Amino acid
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.66 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	296.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.58 m³·mol⁻¹	ChemAxon
Polarizability	50.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0160053

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140461)

MOL for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D MOL for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D SDF for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D-SDF for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

PDB for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D PDB for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

SMILES for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

INCHI for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

Structure for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D Structure for CFc000140461 (2-[(9-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)