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

• ChemBase ID: 302392
• Molecular Formular: C10H14N5Na2O13P3
• Molecular Mass: 551.144683
• Monoisotopic Mass: 550.95963399
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@H]([C@H](C(O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]
• Canonical SMILES: O[C@H]1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O[C@H]([C@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O13P3.2Na/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);;/q;2*+1/p-2/t4?,6-,7-,10+;;/m0../s1
• InChIKey: TTWYZDPBDWHJOR-KOXXFTNCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen [({[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphonate
• IUPAC Traditional name: disodium hydrogen {[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxyphosphonate
• Synonyms: 5'-ATP-Na2; Adenosine-5'-triphosphate disodium salt hydrate; 腺苷-5'-三磷酸二钠盐

Database IDs

• CAS Number: 34369-07-8
• EC Number: 213-579-1
• MDL Number: MFCD00150755
• Beilstein Number: 3585462
• Merck Index: 14155

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -9.829965
• LogD (pH = 7.4): -10.469803
• Log P: -5.997649
• 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
• Acid pKa: 0.8952464

PROPERTIES

Physical Property

• Optical Rotation: -19 (c=3 in water)

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: AU7417000
• TSCA Listed: 是

Product Information

• Purity: 99+%, water <10%