ChemFOnt: Showing chemical card for 6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165198)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:25 UTC

Chemfont ID

CFc000165198

Molecule Identification

Common Name

6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic 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 6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₂N₄O₁₁

Average Molecular Weight

458.38

Monoisotopic Molecular Weight

458.128507544

IUPAC Name

6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3,4-dihydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C(N=CN2C2OC(COC3OC(C(O)C(O)C3O)C(O)=O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C17H22N4O11/c1-20-3-19-13-6(14(20)27)18-4-21(13)15-10(25)7(22)5(31-15)2-30-17-11(26)8(23)9(24)12(32-17)16(28)29/h3-5,7-12,15,17,22-26H,2H2,1H3,(H,28,29)

InChI Key

JVPUVBXIFXZWOD-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
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Hypoxanthine
6-oxopurine
Imidazopyrimidine
Purine
Beta-hydroxy acid
Pyrimidone
Pyran
Oxane
Hydroxy acid
Pyrimidine
N-substituted imidazole
Azole
Tetrahydrofuran
Vinylogous amide
Imidazole
Heteroaromatic compound
Secondary alcohol
Lactam
Organoheterocyclic compound
Oxacycle
Azacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
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	28.1 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	216.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.51 m³·mol⁻¹	ChemAxon
Polarizability	42.91 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

HMDB0184926

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 6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165198)

MOL for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165198 (6-{[3,4-dihydroxy-5-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)