disodium [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate

• ChemBase ID: 103167
• Molecular Formular: C10H13N5Na2O9P2
• Molecular Mass: 455.165382
• Monoisotopic Mass: 454.99838884
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)(O)[O-])O)N.[Na+].[Na+]
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C10H15N5O9P2.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
• InChIKey: QPOQRKUWBIAHBO-OJSHLMAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate
• IUPAC Traditional name: disodium [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphonatooxyphosphonate
• Synonyms: 2'-DEOXYADENOSINE-5'-DIPHOSPHATE TRISODIUM SALT

Database IDs

• CAS Number: 72003-83-9
• EC Number: 276-280-5
• PubChem SID: 162090545
• PubChem CID: 44150064

CALCULATED PROPERTIES

• Acid pKa: 1.7720556
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -6.236693
• LogD (pH = 7.4): -6.771135
• Log P: -4.0829644
• Molar Refractivity: 81.1873 cm^3
• Polarizability: 32.88783 Å^3
• Polar Surface Area: 218.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥97%

DETAILS

MP Biomedicals - 02150794

Trisodium Salt
Purity: 97+%
White amorphous powder