Molecule

ID:105554

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅NaO₇P
Molecular Mass
369.203051
Exact Mass
369.04502869
Charge
0
InChI
InChI=1S/C10H12N5O6P.Na.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7;;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);;1H2/q;+1;/p-1/t4-,6-,7-,10-;;/m1../s1
InChIKey
CTCWGXWMLUGYGK-IDIVVRGQSA-M
Canonic Smiles
OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1cnc2c1ncnc2N.O.[Na+]
Isomeric Smiles
[Na+].O.O=P1([O-])O[C@H]2[C@@H](O[C@H](CO)[C@H]2O1)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
1.7586845
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-3.771956
LogD (pH = 7.4)
-3.695558
Log P
-4.0625772
Molar Refractivity
69.1678
Polarizability
27.794725
Polar Surface Area
157.67
Rotatable Bonds
2
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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