ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136727)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:28 UTC

Chemfont ID

CFc000136727

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]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-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₁N₂O₁₅P

Average Molecular Weight

500.306

Monoisotopic Molecular Weight

500.067954982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(OC2OC(C(O)C(O)C2O)C(O)=O)C(COP(O)(O)=O)OC1N1C=CC(O)=NC1=O

InChI Identifier

InChI=1S/C15H21N2O15P/c18-5-1-2-17(15(25)16-5)12-9(22)10(4(30-12)3-29-33(26,27)28)31-14-8(21)6(19)7(20)11(32-14)13(23)24/h1-2,4,6-12,14,19-22H,3H2,(H,23,24)(H,16,18,25)(H2,26,27,28)

InChI Key

JEXNPHVZQVQEPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Pyrimidine
Hydroxy acid
Pyran
Monosaccharide
Phosphoric acid ester
Oxane
Alkyl phosphate
Organic phosphoric acid derivative
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Carboxylic acid derivative
Polyol
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organonitrogen 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	51.3 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.6	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	265.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.04 m³·mol⁻¹	ChemAxon
Polarizability	41.66 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

HMDB0156319

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-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136727)

MOL for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000136727 (3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}oxane-2-carboxylic acid)