ChemFOnt: Showing chemical card for 6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135672)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:45 UTC

Chemfont ID

CFc000135672

Molecule Identification

Common Name

6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine 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-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-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-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₁N₃O₁₂

Average Molecular Weight

435.342

Monoisotopic Molecular Weight

435.112523128

IUPAC Name

6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

ONC1=NC(=O)N(C=C1)C1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C15H21N3O12/c19-6-4(3-28-14-10(23)7(20)8(21)11(30-14)13(24)25)29-12(9(6)22)18-2-1-5(17-27)16-15(18)26/h1-2,4,6-12,14,19-23,27H,3H2,(H,24,25)(H,16,17,26)

InChI Key

JCKKRLXPWHAFNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Arylhydroxamate
Beta-hydroxy acid
Pyrimidone
Hydropyrimidine
Hydroxy acid
Oxane
Pyran
Pyrimidine
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
N-organohydroxylamine
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.08 m³·mol⁻¹	ChemAxon
Polarizability	39.53 Å³	ChemAxon
Number of Rings	3	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

HMDB0155264

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-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135672)

MOL for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000135672 (6-({3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)