disodium hydrogen ({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 302374
• Molecular Formular: C10H13N5Na2O10P2
• Molecular Mass: 471.164782
• Monoisotopic Mass: 470.99330346
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1C([C@H]([C@H](O1)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]
• Canonical SMILES: O[C@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])[O-])O[C@H](C1O)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-JQAADMKISA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen ({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: disodium hydrogen {[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: 5'-ADP-Na2; Adenosine-5'-diphosphate disodium salt; 腺苷-5'-二磷酸二钠盐

Database IDs

• CAS Number: 16178-48-6
• EC Number: 240-314-7
• MDL Number: MFCD00066635
• Beilstein Number: 3645656

CALCULATED PROPERTIES

• Acid pKa: 1.7714787
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -7.1348915
• LogD (pH = 7.4): -7.671735
• Log P: -4.982523
• 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

Physical Property

• Optical Rotation: -30 (c=0.5 in 0.5M Na2HPO4)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 97% (dry wt.), water 7% max.