ChemFOnt: Showing chemical card for 6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135437)

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

CFc000135437

Molecule Identification

Common Name

6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic 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-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2-furo[3,2-D][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-D][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₀N₅O₁₂P

Average Molecular Weight

505.333

Monoisotopic Molecular Weight

505.084608102

IUPAC Name

6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(9-{2,7-dihydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C2OP(O)(=O)OCC2OC1N1C=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C16H20N5O12P/c22-6-7(23)11(16(26)27)32-14(8(6)24)20-12-5-13(18-2-17-12)21(3-19-5)15-9(25)10-4(31-15)1-30-34(28,29)33-10/h2-4,6-11,14-15,22-25H,1H2,(H,26,27)(H,28,29)(H,17,18,20)

InChI Key

ZRCHPQDPHDVVGI-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-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
Imidolactam
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Pyran
Pyrimidine
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
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	4.03 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	43.29 Å³	ChemAxon
Number of Rings	5	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

HMDB0155029

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-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000135437)

MOL for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000135437 (6-[(9-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-9H-purin-6-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid)