ChemFOnt: Showing chemical card for 6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135363)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:15 UTC

Chemfont ID

CFc000135363

Molecule Identification

Common Name

6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on 6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₅O₁₃P

Average Molecular Weight

523.348

Monoisotopic Molecular Weight

523.095172786

IUPAC Name

6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C16H22N5O13P/c22-6-4(1-32-35(29,30)31)33-15(10(6)26)21-3-19-5-12(17-2-18-13(5)21)20-14-9(25)7(23)8(24)11(34-14)16(27)28/h2-4,6-11,14-15,22-26H,1H2,(H,27,28)(H,17,18,20)(H2,29,30,31)

InChI Key

HODXPXAPSKWATI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Imidolactam
Alkyl phosphate
Hydroxy acid
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Amino acid
Amino acid or derivatives
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Azacycle
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxygen 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	3.79 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-6.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.09 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	4	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

HMDB0154955

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-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135363)

MOL for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000135363 (6-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)