ChemFOnt: Showing chemical card for [4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000135633)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:41 UTC

Chemfont ID

CFc000135633

Molecule Identification

Common Name

[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid

Definition

[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review very few articles have been published on [4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₉H₁₆N₃O₁₇P₃S

Average Molecular Weight

563.21

Monoisotopic Molecular Weight

562.941328235

IUPAC Name

[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[4-hydroxy-5-({[hydroxy([hydroxy(phosphonooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)-2-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1OS(O)(=O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C9H16N3O17P3S/c10-5-1-2-12(9(14)11-5)8-7(27-33(22,23)24)6(13)4(26-8)3-25-31(18,19)29-32(20,21)28-30(15,16)17/h1-2,4,6-8,13H,3H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)(H,22,23,24)

InChI Key

MSJYGDCVPZMRQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Sugar acid
Hydroxypyrimidine
Monoalkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Sulfuric acid ester
Alkyl sulfate
Pyrimidine
Sulfate-ester
Sulfuric acid monoester
Hydropyrimidine
Heteroaromatic compound
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen 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	6.88 g/L	ALOGPS
logP	0	ALOGPS
logP	-4.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	312.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.57 m³·mol⁻¹	ChemAxon
Polarizability	41.52 Å³	ChemAxon
Number of Rings	2	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

HMDB0155225

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(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000135633)

MOL for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000135633 ([4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxidanesulfonic acid)