ChemFOnt: Showing chemical card for [4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000136737)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:29 UTC

Chemfont ID

CFc000136737

Molecule Identification

Common Name

Definition

[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on [4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-Hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonate	Generator
[4-Hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulphonate	Generator
[4-Hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₄N₂O₂₀P₂S

Average Molecular Weight

646.36

Monoisotopic Molecular Weight

646.011836351

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(OS(O)(=O)=O)C2O)N2C=CC(O)=NC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H24N2O20P2S/c18-3-5-8(20)10(22)11(23)14(34-5)35-39(27,28)37-38(25,26)32-4-6-9(21)12(36-40(29,30)31)13(33-6)17-2-1-7(19)16-15(17)24/h1-2,5-6,8-14,18,20-23H,3-4H2,(H,25,26)(H,27,28)(H,16,19,24)(H,29,30,31)

InChI Key

UUTDXYWYZGPJJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Hydroxypyrimidine
Pyrimidone
Monoalkyl phosphate
Sugar acid
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Primary alcohol
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	29.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-6.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	338.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.77 m³·mol⁻¹	ChemAxon
Polarizability	51.85 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

HMDB0156329

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 [4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000136737)

MOL for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000136737 ([4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)