Molecule

ID:103168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅Na₂O₆P
Molecular Mass
375.185481
Exact Mass
375.03205832
Charge
0
InChI
InChI=1S/C10H14N5O6P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
InChIKey
SNYHHRDGEJPLGT-OJSHLMAWSA-L
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1ncnc2N.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]P(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
1.2318895
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-3.8520825
LogD (pH = 7.4)
-4.839495
Log P
-4.29129
Molar Refractivity
70.3144
Polarizability
28.14
Polar Surface Area
171.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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