Molecule

ID:136183

General Information
Structure
Molecular Formula
C₂₃H₃₅Li₃N₇O₁₇P₃S
Molecular Mass
829.35529268
Exact Mass
829.15702191
Charge
0
InChI
InChI=1S/C23H38N7O17P3S.3Li/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;;;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);;;/q;3*+1/p-3/i1+1,12+1;;;
InChIKey
FTRFBNATWBKIQU-AMVXMALOSA-K
Canonic Smiles
O=C(NCCS[13C](=O)[13CH3])CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)O)[O-])(C)C)O.[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCS[13C](=O)[13CH3])O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
6
LogD (pH = 5.5)
-10.527379
LogD (pH = 7.4)
-12.143686
Log P
-5.9247446
Molar Refractivity
168.8429
Polarizability
68.37998
Polar Surface Area
372.12
Rotatable Bonds
20
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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