Molecule

ID:103169

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₃Na₃O₁₀P₂
Molecular Mass
453.122512
Exact Mass
452.9690997
Charge
0
InChI
InChI=1S/C9H15N3O10P2.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
InChIKey
SXMDNHAPEVRFNF-UHFFFAOYSA-K
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=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-])[O-])O1
Calculated Properties
JChem
Acid pKa
1.6687813
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-6.8561287
LogD (pH = 7.4)
-7.486294
Log P
-2.972772
Molar Refractivity
71.4148
Polarizability
29.769018
Polar Surface Area
209.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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