Molecule

ID:126299

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₂N₇O₁₇P₃S
Molecular Mass
837.623963
Exact Mass
837.15707381
Charge
0
InChI
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
InChIKey
CRFNGMNYKDXRTN-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
0.82524794
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-9.382292
LogD (pH = 7.4)
-10.998582
Log P
-4.78227
Molar Refractivity
181.4359
Polarizability
72.33715
Polar Surface Area
363.63
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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