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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:54 -0600
Update Date	2016-09-13 16:35:34 -0600
Secondary Accession Numbers	ECMDB24064
Identification
Name:	Diadenosine hexaphosphate
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa9098b1c> Close
Synonyms:	Diadenosine hexaphosphoric acid
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
Traditional IUPAC Name:	AppppppA
SMILES:	Not Available
Chemical Taxonomy
Description	belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
Kingdom	Organic compounds
Super Class	Nucleosides, nucleotides, and analogues
Class	(5'->5')-dinucleotides
Sub Class	Not Available
Direct Parent	(5'->5')-dinucleotides
Alternative Parents	Purine ribonucleoside polyphosphates Purine nucleotide sugars Purine ribonucleoside monophosphates Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
Substituents	(5'->5')-dinucleotide Purine ribonucleoside polyphosphate Purine nucleotide sugar Purine ribonucleoside monophosphate Pentose phosphate Pentose-5-phosphate Glycosyl compound N-glycosyl compound 6-aminopurine Monosaccharide phosphate Purine Imidazopyrimidine Monoalkyl phosphate Aminopyrimidine Alkyl phosphate Monosaccharide N-substituted imidazole Organic phosphoric acid derivative Pyrimidine Phosphoric acid ester Imidolactam Tetrahydrofuran Imidazole Azole Heteroaromatic compound Secondary alcohol Azacycle Oxacycle Organoheterocyclic compound Hydrocarbon derivative Alcohol Organonitrogen compound Organooxygen compound Organic oxygen compound Organic nitrogen compound Organopnictogen compound Organic oxide Amine Primary amine Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	diadenosyl hexaphosphate (CHEBI:63689 )
Physical Properties
State:	Not Available
Charge:	-6
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 6.99 g/L ALOGPS logP 0.26 ALOGPS logP -10 ChemAxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.28 ChemAxon pKa (Strongest Basic) 5.3 ChemAxon Physiological Charge -6 ChemAxon Hydrogen Acceptor Count 26 ChemAxon Hydrogen Donor Count 12 ChemAxon Polar Surface Area 527.03 Ų ChemAxon Rotatable Bond Count 18 ChemAxon Refractivity 187.85 m³·mol⁻¹ ChemAxon Polarizability 76.38 ų ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Not Available
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 63689 HMDB ID HMDB0001282 Pubchem Compound ID 123694 Kegg ID C20190 ChemSpider ID 110267 Wikipedia ID Not Available BioCyc ID Not Available