Molecule

ID:135851

General Information
Structure
MolImage
Molecular Formula
C₃₇H₆₃Li₃N₇O₁₇P₃S
Molecular Mass
1024.73475784
Exact Mass
1024.37276797
Charge
0
InChI
InChI=1S/C37H66N7O17P3S.3Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44;;;/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52);;;/q;3*+1/p-3/t26-,30-,31-,32+,36-;;;/m1.../s1/i28+1;;;
InChIKey
UTEIZUAFRYSOHP-MFWXJNEISA-K
Canonic Smiles
CCCCCCCCCCCCCCC[13C](=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].CCCCCCCCCCCCCCC[13C](=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)[O-])O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
6
LogD (pH = 5.5)
-4.0474505
LogD (pH = 7.4)
-5.663758
Log P
0.55518407
Molar Refractivity
233.2828
Polarizability
93.7214
Polar Surface Area
372.12
Rotatable Bonds
34
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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