Molecule

ID:103294

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅Na₃O₁₄P₃
Molecular Mass
589.125913
Exact Mass
588.93649285
Charge
0
InChI
InChI=1S/C10H16N5O14P3.3Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;;/q;3*+1/p-3
InChIKey
KZRMTEVIDYXWQW-UHFFFAOYSA-K
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])O)OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.802243
H Acceptors
14
H Donor
5
LogD (pH = 5.5)
-10.341039
LogD (pH = 7.4)
-11.094108
Log P
-3.6271124
Molar Refractivity
93.8747
Polarizability
38.17548
Polar Surface Area
303.3
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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