ChemFOnt: Showing chemical card for [6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid (CFc000135438)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:22 UTC

Chemfont ID

CFc000135438

Molecule Identification

Common Name

[6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid

Definition

[6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review very few articles have been published on [6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[6-(6-Amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonate	Generator
[6-(6-Amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulphonate	Generator
[6-(6-Amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulphonic acid	Generator
[6-(6-amino-9H-Purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonate	Generator
[6-(6-amino-9H-Purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulphonate	Generator
[6-(6-amino-9H-Purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-D][1,3,2]dioxaphosphinin-7-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₂N₅O₉PS

Average Molecular Weight

409.27

Monoisotopic Molecular Weight

409.009335158

IUPAC Name

[6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid

Traditional Name

[6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC4COP(O)(=O)OC4C3OS(O)(=O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C10H12N5O9PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(24-26(18,19)20)6-4(22-10)1-21-25(16,17)23-6/h2-4,6-7,10H,1H2,(H,16,17)(H2,11,12,13)(H,18,19,20)

InChI Key

LMWIMZXYPUZUOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Cyclic purine nucleotides

Direct Parent

3',5'-cyclic purine nucleotides

Alternative Parents

Substituents

3',5'-cyclic purine ribonucleotide
Pentose phosphate
N-glycosyl compound
Glycosyl compound
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Organic phosphoric acid derivative
Pyrimidine
Sulfuric acid monoester
Imidolactam
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen 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	3.25 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	198.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.28 m³·mol⁻¹	ChemAxon
Polarizability	33.37 Å³	ChemAxon
Number of Rings	4	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

HMDB0155030

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-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid (CFc000135438)

MOL for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

3D MOL for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

3D SDF for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

3D-SDF for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

PDB for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

3D PDB for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

SMILES for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

INCHI for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

Structure for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)

3D Structure for CFc000135438 ([6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]oxidanesulfonic acid)