Molecule

ID:133851

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂Na₂O₁₇P₂
Molecular Mass
610.265442
Exact Mass
610.01890908
Charge
0
InChI
InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/q;2*+1/p-2/t5-,6-,8+,9-,10+,11-,12-,13?,14?;;/m1../s1
InChIKey
PKJQEQVCYGYYMM-OUJOOSCPSA-L
Canonic Smiles
OC[C@H]1OC(OP(=O)(OP(=O)(OC[C@H]2OC([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)O.[Na+].[Na+]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7326003
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-9.414037
LogD (pH = 7.4)
-9.745448
Log P
-4.9966083
Molar Refractivity
104.2124
Polarizability
44.02095
Polar Surface Area
297.2
Rotatable Bonds
9
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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