Adenosine triphosphate disodium trihydrateProduct ingredient for ATP
- Name
- Adenosine triphosphate disodium trihydrate
- 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
- DBSALT002407
- Structure
Structure for Adenosine triphosphate disodium trihydrate (DBSALT002407)
- Synonyms
- ATP disodium hydrate
- UNII
- 7ZRM409FOZ
- CAS Number
- 51963-61-2
- Weight
- Average: 605.19
Monoisotopic: 604.99132914 - Chemical Formula
- C10H20N5Na2O16P3
- InChI Key
- MWEQTWJABOLLOS-AZGWGOJFSA-L
- InChI
- InChI=1S/C10H16N5O13P3.2Na.3H2O/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);;;3*1H2/q;2*+1;;;/p-2/t4-,6-,7-,10-;;;;;/m1...../s1
- IUPAC Name
- disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate
- SMILES
- O.O.O.[Na+].[Na+].[H][C@]1(COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
- External Links
- ChemSpider
- 4445638
- Predicted Properties
Property Value Source Water Solubility 4.54 mg/mL ALOGPS logP -0.54 ALOGPS logP -5.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.9 Chemaxon pKa (Strongest Basic) 4.01 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 284.79 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 93.57 m3·mol-1 Chemaxon Polarizability 38.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon