ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid (CFc000136701)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:25 UTC

Chemfont ID

CFc000136701

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine 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-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-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-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₂O₁₂

Average Molecular Weight

434.354

Monoisotopic Molecular Weight

434.117274156

IUPAC Name

3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-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=C(CO)C(O)=NC1=O

InChI Identifier

InChI=1S/C16H22N2O12/c19-3-5-2-18(16(27)17-13(5)24)8-1-6(7(4-20)28-8)29-15-11(23)9(21)10(22)12(30-15)14(25)26/h2,6-12,15,19-23H,1,3-4H2,(H,25,26)(H,17,24,27)

InChI Key

JLMVUCIKTOYWPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyrimidone
Hydroxypyrimidine
Oxane
Hydropyrimidine
Pyran
Pyrimidine
Hydroxy acid
Monosaccharide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Aromatic alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxygen 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	50.2 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.5	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.79 m³·mol⁻¹	ChemAxon
Polarizability	39.85 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

HMDB0156293

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-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid (CFc000136701)

MOL for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000136701 (3,4,5-trihydroxy-6-({5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl}oxy)oxane-2-carboxylic acid)