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

• ChemBase ID: 102072
• Molecular Formular: C10H13N5Na2O10P2
• Molecular Mass: 471.164782
• Monoisotopic Mass: 470.99330346
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO[P@@](=O)(O)OP(=O)([O-])[O-])O)O)N.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)([O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C10H15N5O10P2.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
• InChIKey: ORKSTPSQHZNDSC-IDIVVRGQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
• IUPAC Traditional name: disodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
• Synonyms: ADP-Na₂; ADENOSINE-5'-DIPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 16178-48-6
• EC Number: 240-314-7
• PubChem SID: 162088457
• PubChem CID: 14134847

CALCULATED PROPERTIES

• Acid pKa: 1.7720113
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -7.1349106
• LogD (pH = 7.4): -7.6717353
• Log P: -4.9825783
• Molar Refractivity: 82.698 cm^3
• Polarizability: 33.615604 Å^3
• Polar Surface Area: 238.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02100056

From Yeast
Purity: >95%
White to off-white powder
Disodium Salt