Adenosine triphosphate disodiumProduct ingredient for ATP

Name
Adenosine triphosphate disodium
Drug Entry
ATP

An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter.

Accession Number
DBSALT002406
Structure
Thumb
Synonyms
Adenosine 5'-(disodium triphosphate) / Adenosine 5'-triphosphate disodium salt / Adenosine-5'-triphosphate disodium salt / ATP disodium salt / Disodium adenosine 5'-triphosphate / Disodium adenosine triphosphate
UNII
5L51B4DR1G
CAS Number
987-65-5
Weight
Average: 551.145
Monoisotopic: 550.95963508
Chemical Formula
C10H14N5Na2O13P3
InChI Key
TTWYZDPBDWHJOR-IDIVVRGQSA-L
InChI
InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
IUPAC Name
disodium hydrogen [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]phosphonate
SMILES
[Na+].[Na+].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
External Links
ChemSpider
13206
ChEBI
50732
ChEMBL
CHEMBL2106579
Predicted Properties
PropertyValueSource
Water Solubility4.52 mg/mLALOGPS
logP-0.53ALOGPS
logP-5.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area284.79 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity93.57 m3·mol-1ChemAxon
Polarizability37.87 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon