ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135647)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:42 UTC

Chemfont ID

CFc000135647

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₁N₅O₁₀

Average Molecular Weight

443.369

Monoisotopic Molecular Weight

443.128841896

IUPAC Name

3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1OC1OC(C(O)C(O)C1O)C(O)=O)N1C=NC2=C1NC(=N)N=C2O

InChI Identifier

InChI=1S/C16H21N5O10/c17-16-19-12-7(13(26)20-16)18-3-21(12)6-1-4(5(2-22)29-6)30-15-10(25)8(23)9(24)11(31-15)14(27)28/h3-6,8-11,15,22-25H,1-2H2,(H,27,28)(H3,17,19,20,26)

InChI Key

SYUMHJAFHAMIIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Imidazopyrimidine
Purine
Beta-hydroxy acid
Hydroxypyrimidine
Hydroxy acid
Oxane
N-substituted imidazole
Monosaccharide
Pyran
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
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	14.4 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.97 m³·mol⁻¹	ChemAxon
Polarizability	40.97 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	No	ChemAxon

External Links

HMDB ID

HMDB0155239

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 3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135647)

MOL for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000135647 (3,4,5-trihydroxy-6-{[5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)