Molecule

ID:132413

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄Li₅N₁₀O₂₂P₅
Molecular Mass
946.032165
Exact Mass
946.05549336
Charge
0
InChI
InChI=1S/C20H29N10O22P5.5Li/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30;;;;;/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26);;;;;/q;5*+1/p-5/t7-,8-,11-,12-,13-,14-,19-,20-;;;;;/m1...../s1
InChIKey
UCSIUKZZDLEYFE-CSMIRWGRSA-I
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Li+].[Li+].[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].[Li+].[Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O)O)O)N
Calculated Properties
JChem
Acid pKa
0.4076155
H Acceptors
24
H Donor
6
LogD (pH = 5.5)
-16.54053
LogD (pH = 7.4)
-16.970062
Log P
-10.989128
Molar Refractivity
171.3682
Polarizability
70.863716
Polar Surface Area
494.65
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation