ChemFOnt: Showing chemical card for {5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid (CFc000146068)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:23 UTC

Chemfont ID

CFc000146068

Molecule Identification

Common Name

{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid

Definition

{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on {5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonate	Generator
{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulphonate	Generator
{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₉H₁₃N₅O₉S

Average Molecular Weight

367.29

Monoisotopic Molecular Weight

367.043398193

IUPAC Name

{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid

Traditional Name

{5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C(C(NC2OC(CO)C(OS(O)(=O)=O)C2O)=NC=N1)N(=O)=O

InChI Identifier

InChI=1S/C9H13N5O9S/c10-7-4(14(17)18)8(12-2-11-7)13-9-5(16)6(3(1-15)22-9)23-24(19,20)21/h2-3,5-6,9,15-16H,1H2,(H,19,20,21)(H3,10,11,12,13)

InChI Key

PWGPWALBBREDNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Nitroaromatic compound
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Alkyl sulfate
Pyrimidine
Imidolactam
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Tetrahydrofuran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Organic nitro compound
C-nitro compound
Organic oxoazanium
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Amine
Primary alcohol
Primary amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic zwitterion
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	10.3 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	3.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	222.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.26 m³·mol⁻¹	ChemAxon
Polarizability	30.49 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

HMDB0165660

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 {5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid (CFc000146068)

MOL for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

PDB for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

SMILES for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

INCHI for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

Structure for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000146068 ({5-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid)