Molecule

ID:133708

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅Li₃N₇O₁₇P₃S
Molecular Mass
827.369983
Exact Mass
827.15031224
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/t13-,16-,17-,18+,22-;;;/m1.../s1
InChIKey
FTRFBNATWBKIQU-JHJDYNLLSA-K
Canonic Smiles
O=C(NCCSC(=O)C)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+].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
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
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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