disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate

• ChemBase ID: 102055
• Molecular Formular: C10H20N5Na2O16P3
• Molecular Mass: 605.190523
• Monoisotopic Mass: 604.99132804
• SMILES: C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-].[Na+].[Na+].O.O.O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.O.[Na+].[Na+]
• 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
• InChIKey: MWEQTWJABOLLOS-AZGWGOJFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate
• IUPAC Traditional name: disodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolane-3,4-diol trihydrate
• Synonyms: ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT HYDRATE; ATP Disodium Salt; ADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT TRIHYDRATE

Database IDs

• CAS Number: 51963-61-2
• EC Number: 213-579-1
• PubChem SID: 162090080
• PubChem CID: 6096884

CALCULATED PROPERTIES

• Acid pKa: 0.89929146
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -9.829983
• LogD (pH = 7.4): -10.469803
• Log P: -5.99769
• Molar Refractivity: 93.5709 cm^3
• Polarizability: 38.407715 Å^3
• Polar Surface Area: 284.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-190°C

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥96%; ~99%

DETAILS

MP Biomedicals - 02100008

Crystalline
Purity: Approx. 99%

MP Biomedicals - 02150266

Disodium Salt
Crystalline
Purity: >96%