Molecule

ID:132366

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₃Li₃N₇O₁₈P₃S
Molecular Mass
887.465003
Exact Mass
887.20782711
Charge
0
InChI
InChI=1S/C26H44N7O17P3S.3Li.H2O/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33;;;;/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);;;;1H2/q;3*+1;/p-3/t15-,19-,20-,21+,25-;;;;/m1..../s1
InChIKey
RABPIYFVNICBEC-YVBWDKSKSA-K
Canonic Smiles
CC(CC(=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)C.[Li+].[Li+].[Li+].O
Isomeric Smiles
[Li+].[Li+].[Li+].CC(C)CC(=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.O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
6
LogD (pH = 5.5)
-9.095256
LogD (pH = 7.4)
-10.711563
Log P
-4.492621
Molar Refractivity
182.6194
Polarizability
73.78853
Polar Surface Area
372.12
Rotatable Bonds
22
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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