Molecule

ID:133844

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₀LiN₇O₁₇P₃S
Molecular Mass
878.581183
Exact Mass
878.1574283
Charge
0
InChI
InChI=1S/C28H40N7O17P3S.Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);
InChIKey
MZTZMXZFJIIHOT-UHFFFAOYSA-N
Canonic Smiles
O=C(NCCSC(=O)c1ccccc1)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)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-8.473205
LogD (pH = 7.4)
-10.089512
Log P
-3.87057
Molar Refractivity
192.8785
Polarizability
76.27417
Polar Surface Area
363.63
Rotatable Bonds
21
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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