Molecule

ID:102140

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₇O₁₄P₂
Molecular Mass
663.425102
Exact Mass
663.10912184
Charge
0
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)
InChIKey
BAWFJGJZGIEFAR-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2ncnc3N)O)[O-])OC(C1O)[n+]1cccc(c1)C(=O)N
Isomeric Smiles
NC(=O)c1ccc[n+](c1)C1OC(COP(=O)([O-])OP(=O)(O)OCC2OC(C(O)C2O)n2cnc3c2ncnc3N)C(O)C1O
Calculated Properties
JChem
Acid pKa
1.8574243
H Acceptors
15
H Donor
7
LogD (pH = 5.5)
-11.150098
LogD (pH = 7.4)
-11.407058
Log P
-10.461416
Molar Refractivity
140.8752
Polarizability
56.19417
Polar Surface Area
321.09
Rotatable Bonds
11
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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