ChemFOnt: Showing chemical card for [5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CFc000135128)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:52 UTC

Chemfont ID

CFc000135128

Molecule Identification

Common Name

[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

Definition

[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on [5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5-(2-Hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonate	Generator
[5-(2-Hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulphonate	Generator
[5-(2-Hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₉H₁₃N₃O₇S

Average Molecular Weight

307.28

Monoisotopic Molecular Weight

307.047420945

IUPAC Name

[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1OS(O)(=O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C9H13N3O7S/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H,15,16,17)

InChI Key

BGDJWUICKOCCBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Substituents

Hydroxypyrimidine
Hydropyrimidine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tetrahydrofuran
Heteroaromatic compound
Oxacycle
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	3.26 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.44 m³·mol⁻¹	ChemAxon
Polarizability	27.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0154720

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15242667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20299981

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CFc000135128)

MOL for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000135128 ([5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)