ChemFOnt: Showing chemical card for 6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146065)

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

CFc000146065

Molecule Identification

Common Name

6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Based on a literature review very few articles have been published on 6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₁N₅O₁₂

Average Molecular Weight

463.356

Monoisotopic Molecular Weight

463.118671136

IUPAC Name

6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(NC2=C(C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC=N2)N(=O)=O)C(O)C1O

InChI Identifier

InChI=1S/C15H21N5O12/c21-1-3-5(22)8(25)13(31-3)18-11-4(20(29)30)12(17-2-16-11)19-14-9(26)6(23)7(24)10(32-14)15(27)28/h2-3,5-10,13-14,21-26H,1H2,(H,27,28)(H2,16,17,18,19)

InChI Key

CONFDZHNMQHMCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Glycosyl compound
N-glycosyl compound
Nitroaromatic compound
Aminopyrimidine
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrimidine
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Organic nitro compound
Amino acid
C-nitro compound
Secondary alcohol
Amino acid or derivatives
Azacycle
Allyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Oxacycle
Organic oxoazanium
Polyol
Organopnictogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic zwitterion
Organonitrogen compound
Alcohol
Primary alcohol
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	20 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.29 m³·mol⁻¹	ChemAxon
Polarizability	41.16 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

HMDB0165657

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 6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146065)

MOL for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000146065 (6-[(6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitropyrimidin-4-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)