Molecule

ID:133424

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₂LiN₇O₁₇P₃S
Molecular Mass
892.607763
Exact Mass
892.17307836
Charge
0
InChI
InChI=1S/C29H42N7O17P3S.Li/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36;/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);
InChIKey
PQZFFEIEACTQRR-UHFFFAOYSA-N
Canonic Smiles
O=C(NCCSC(=O)Cc1ccccc1)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li]
Isomeric Smiles
[Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-8.693039
LogD (pH = 7.4)
-10.309346
Log P
-4.0904045
Molar Refractivity
196.9299
Polarizability
78.101746
Polar Surface Area
363.63
Rotatable Bonds
22
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