Molecule

ID:131216

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃NaO₈P
Molecular Mass
345.178351
Exact Mass
345.0337953
Charge
0
InChI
InChI=1S/C9H14N3O8P.Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1
InChIKey
AJCAHIYEOVKFDR-UHFFFAOYSA-M
Canonic Smiles
OC1C(O)C(OC1n1ccc(nc1=O)N)COP(=O)(O)[O-].[Na+]
Isomeric Smiles
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)[O-])O)O.[Na+]
Calculated Properties
JChem
Acid pKa
1.2485515
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-5.362575
LogD (pH = 7.4)
-6.4509172
Log P
-3.1546948
Molar Refractivity
64.296
Polarizability
25.954365
Polar Surface Area
177.97
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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