({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid magnesium dihydride

• ChemBase ID: 133955
• Molecular Formular: C10H16MgN5O13P3
• Molecular Mass: 531.486023
• Monoisotopic Mass: 530.98078719
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.[Mg]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N.[Mg]
• InChI: InChI=1S/C10H16N5O13P3.Mg/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)
• InChIKey: KLHMIKHPGKEVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid magnesium dihydride
• IUPAC Traditional name: adenosine triphosphate magnesium dihydride
• Synonyms: Adenosine 5′-triphosphate magnesium salt; ATP 镁盐

Database IDs

• CAS Number: 74804-12-9
• MDL Number: MFCD00084767
• PubChem SID: 24891422; 162228232
• PubChem CID: 16218987

CALCULATED PROPERTIES

• Acid pKa: 0.8952464
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -9.829965
• LogD (pH = 7.4): -10.469803
• Log P: -5.997649
• Molar Refractivity: 95.8143 cm^3
• Polarizability: 38.64708 Å^3
• Polar Surface Area: 279.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H332-H371
• GHS Precautionary statements: P260-P280-P312
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Biological Source: bacterial

DETAILS

Sigma Aldrich - A9187

Biochem/physiol Actions
P2 purinergic agonist; increases activity of Ca2+-activated K+ channels; substrate for ATP-dependent enzyme systems
Application
Adenosine 5γ-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.