Molecule

ID:133004

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₂Na₂O₁₈P₂
Molecular Mass
628.280722
Exact Mass
628.02947376
Charge
0
InChI
InChI=1S/C15H24N2O17P2.2Na.H2O/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);;;1H2/q;2*+1;/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;;/m1.../s1
InChIKey
SRHFBUUOPANXBG-WSIJJEQHSA-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)O.O.[Na+].[Na+]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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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