Molecule

ID:2020

General Information
Structure
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Molecular Formula
C₃₆H₆₄N₇O₁₇P₃S
Molecular Mass
991.916343
Exact Mass
991.32922451
Charge
0
InChI
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29+,30-,31+,35+/m0/s1
InChIKey
JKWHUJMJVNMKEF-QNHLWXDRSA-N
Canonic Smiles
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
0.8136794
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-4.8660555
LogD (pH = 7.4)
-6.5100756
Log P
-1.3417431
Molar Refractivity
232.4124
Polarizability
92.21637
Polar Surface Area
363.63
Rotatable Bonds
33
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.88
LOG S
-2.69
Solubility (Water)
2.05e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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