Molecule

ID:102206

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃Na₃O₁₃P₃
Molecular Mass
533.102413
Exact Mass
532.93543022
Charge
0
InChI
InChI=1S/C9H16N3O13P3.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
InChIKey
WBIPTAOOMJEGQO-UHFFFAOYSA-K
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1
Calculated Properties
JChem
Acid pKa
0.87960696
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
-9.555618
LogD (pH = 7.4)
-10.284463
Log P
-3.6348026
Molar Refractivity
82.2877
Polarizability
34.57329
Polar Surface Area
256.46
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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