Molecule

ID:73228

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅Na₂O₁₃P₃
Molecular Mass
551.144683
Exact Mass
550.95963399
Charge
0
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-;;/m1../s1
InChIKey
TTWYZDPBDWHJOR-IDIVVRGQSA-L
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
Isomeric Smiles
O1[C@H]([C@@H]([C@@H]([C@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O)O)n1cnc2c1ncnc2N.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
0.8952464
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
Polarizability
38.407715
Polar Surface Area
284.79
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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