ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid (CFc000167734)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:53 UTC

Chemfont ID

CFc000167734

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-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 3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₁₅N₅O₇

Average Molecular Weight

341.28

Monoisotopic Molecular Weight

341.097147843

IUPAC Name

3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(1-methyl-6-oxo-9H-purin-2-yl)amino]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1C(NC2OC(C(O)C(O)C2O)C(O)=O)=NC2=C(N=CN2)C1=O

InChI Identifier

InChI=1S/C12H15N5O7/c1-17-10(21)3-8(14-2-13-3)15-12(17)16-9-6(20)4(18)5(19)7(24-9)11(22)23/h2,4-7,9,18-20H,1H3,(H,13,14)(H,15,16)(H,22,23)

InChI Key

OWSATZZSVRUKER-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
6-oxopurine
Hypoxanthine
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Pyrimidone
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
Pyran
Pyrimidine
Hydroxy acid
Heteroaromatic compound
Imidazole
Vinylogous amide
Azole
Amino acid or derivatives
Lactam
Amino acid
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.44 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	180.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.23 m³·mol⁻¹	ChemAxon
Polarizability	30.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0187470

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 3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid (CFc000167734)

MOL for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

3D MOL for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

3D SDF for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

3D-SDF for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

PDB for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

3D PDB for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

SMILES for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

INCHI for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

Structure for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)

3D Structure for CFc000167734 (3,4,5-trihydroxy-6-[(1-methyl-6-oxo-6,9-dihydro-1H-purin-2-yl)amino]oxane-2-carboxylic acid)