Molecule

ID:134085

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃Na₂O₁₇P₂
Molecular Mass
651.317362
Exact Mass
651.04545818
Charge
0
InChI
InChI=1S/C17H27N3O17P2.2Na/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28;;/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28);;/q;2*+1/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-;;/m1../s1
InChIKey
HXWKMJZFIJNGES-YZVFIFBQSA-L
Canonic Smiles
OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.[Na+].[Na+]
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1ccc(=O)[nH]c1=O)O)O)CO)O)O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7372135
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-9.700449
LogD (pH = 7.4)
-10.033443
Log P
-5.284643
Molar Refractivity
115.3137
Polarizability
48.24109
Polar Surface Area
306.07
Rotatable Bonds
10
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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