ChemFOnt: Showing chemical card for 6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136770)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:32 UTC

Chemfont ID

CFc000136770

Molecule Identification

Common Name

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

Definition

6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on 6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₆H₂₂N₄O₁₈P₂

Average Molecular Weight

620.31

Monoisotopic Molecular Weight

620.04043388

IUPAC Name

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

Traditional Name

6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxypurin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(OC1OC(C(O)C(O)C1O)C(O)=O)N=C2O

InChI Identifier

InChI=1S/C16H22N4O18P2/c21-5-3(1-34-40(32,33)38-39(29,30)31)35-13(8(5)24)20-2-17-4-11(20)18-16(19-12(4)26)37-15-9(25)6(22)7(23)10(36-15)14(27)28/h2-3,5-10,13,15,21-25H,1H2,(H,27,28)(H,32,33)(H,18,19,26)(H2,29,30,31)

InChI Key

AGAKTPSHCDVVFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Hydroxypyrimidine
Beta-hydroxy acid
Alkyl phosphate
Hydroxy acid
Pyrimidine
Pyran
Oxane
Organic phosphoric acid derivative
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Organooxygen 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	5.43 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-0.056	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	343.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.16 m³·mol⁻¹	ChemAxon
Polarizability	50.59 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

HMDB0156362

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-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136770)

MOL for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136770 (6-({9-[3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6-hydroxy-9H-purin-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)