ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid (CFc000145498)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:22 UTC

Chemfont ID

CFc000145498

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulphinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulphinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₃N₅O₁₁S

Average Molecular Weight

505.46

Monoisotopic Molecular Weight

505.111477755

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CS(=O)CC1OC(C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)N1C=NC2=C(NO)N=CN=C12

InChI Identifier

InChI=1S/C17H23N5O11S/c1-34(30)2-5-11(32-17-9(25)7(23)8(24)12(33-17)16(27)28)10(26)15(31-5)22-4-20-6-13(21-29)18-3-19-14(6)22/h3-5,7-12,15,17,23-26,29H,2H2,1H3,(H,27,28)(H,18,19,21)

InChI Key

VQCNZNFVSVFWQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
N-glycosyl compound
Purine
Imidazopyrimidine
Arylhydroxamate
Beta-hydroxy acid
Oxane
Hydroxy acid
Pyran
Pyrimidine
N-substituted imidazole
Imidolactam
Monosaccharide
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Secondary alcohol
Sulfoxide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
N-organohydroxylamine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Sulfinyl compound
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organosulfur compound
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	7.13 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	2.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.31 m³·mol⁻¹	ChemAxon
Polarizability	46.74 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

HMDB0165090

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-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid (CFc000145498)

MOL for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000145498 (3,4,5-trihydroxy-6-({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)