ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136696)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:24 UTC

Chemfont ID

CFc000136696

Molecule Identification

Common Name

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

Chemical Formula

C₁₆H₂₂N₂O₁₁

Average Molecular Weight

418.355

Monoisotopic Molecular Weight

418.122359536

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(OC3OC(C(O)C(O)C3O)C(O)=O)C(CO)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(7(4-19)27-8)28-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)

InChI Key

ZELHSGIFDKWMGL-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Organopnictogen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	39.1 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.01 m³·mol⁻¹	ChemAxon
Polarizability	38.95 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	No	ChemAxon

External Links

HMDB ID

HMDB0156288

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-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136696)

MOL for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000136696 (3,4,5-trihydroxy-6-{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)