trisodium trihydrate [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase ID: 102068
• Molecular Formular: C10H18N5Na3O13P2
• Molecular Mass: 547.192452
• Monoisotopic Mass: 547.00694176
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.O.O.O.[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H15N5O10P2.3Na.3H2O/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);;;;3*1H2/q;3*+1;;;/p-3/t4-,6-,7-,10-;;;;;;/m1....../s1
• InChIKey: ONQRYXMRVZUBOG-QCSRICIXSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium trihydrate [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: trisodium trihydrate adenosine 5'-diphosphate
• Synonyms: ADP-Na₃; ADENOSINE-5'-DIPHOSPHATE TRISODIUM SALT

Database IDs

• CAS Number: 2092-65-1
• EC Number: 218-249-0
• PubChem SID: 162088040
• PubChem CID: 71299653

CALCULATED PROPERTIES

• Acid pKa: 1.7720113
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -7.1349106
• LogD (pH = 7.4): -7.6717353
• Log P: -4.9825783
• Molar Refractivity: 81.5763 cm^3
• Polarizability: 33.496506 Å^3
• Polar Surface Area: 241.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02100049

Trisodium Salt
Crystalline
Purity: 95%