Molecule

ID:102199

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅Na₂O₁₂P₃
Molecular Mass
535.145283
Exact Mass
534.96471937
Charge
0
InChI
InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
InChIKey
JEKDCIBJADJZSK-OJSHLMAWSA-L
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])O)[O-])n1cnc2c1ncnc2N.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]P(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
0.89953375
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
-8.931752
LogD (pH = 7.4)
-9.569204
Log P
-5.0977154
Molar Refractivity
92.0602
Polarizability
37.670944
Polar Surface Area
264.56
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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