ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid (CFc000135648)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:43 UTC

Chemfont ID

CFc000135648

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₆H₂₁N₅O₁₀

Average Molecular Weight

443.369

Monoisotopic Molecular Weight

443.128841896

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1O)N1C=NC2=C1N=C(NC1OC(C(O)C(O)C1O)C(O)=O)N=C2O

InChI Identifier

InChI=1S/C16H21N5O10/c22-2-5-4(23)1-6(30-5)21-3-17-7-12(21)18-16(19-13(7)27)20-14-10(26)8(24)9(25)11(31-14)15(28)29/h3-6,8-11,14,22-26H,1-2H2,(H,28,29)(H2,18,19,20,27)

InChI Key

XJZSSGNCGBGMPX-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
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Hypoxanthine
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
N-substituted imidazole
Oxane
Pyrimidine
Pyran
Monosaccharide
Hydroxy acid
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Amino acid or derivatives
Amino acid
Polyol
Secondary amine
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic nitrogen 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	15 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	1.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.63 m³·mol⁻¹	ChemAxon
Polarizability	41 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

HMDB0155240

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-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid (CFc000135648)

MOL for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

3D MOL for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

3D SDF for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

3D-SDF for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

PDB for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

3D PDB for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

SMILES for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

INCHI for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

Structure for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)

3D Structure for CFc000135648 (3,4,5-trihydroxy-6-({6-hydroxy-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)oxane-2-carboxylic acid)