Molecule

ID:133688

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃Na₂O₁₄P₃
Molecular Mass
527.119983
Exact Mass
526.9484006
Charge
0
InChI
InChI=1S/C9H16N3O14P3.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
InChIKey
NFQMDTRPCFJJND-WFIJOQBCSA-L
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N.[Na+].[Na+]
Isomeric Smiles
c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
0.9455692
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-10.441421
LogD (pH = 7.4)
-11.174953
Log P
-4.10738
Molar Refractivity
84.9201
Polarizability
35.437332
Polar Surface Area
273.86
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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