Molecule

ID:136061

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₇LiN₇O₁₉P₃S
Molecular Mass
862.49132751
Exact Mass
862.13384695
Charge
0
InChI
InChI=1S/C24H38N7O19P3S.Li/c1-24(2,18(37)21(38)27-4-3-12(32)26-5-6-54-14(35)7-13(33)34)8-47-53(44,45)50-51(39,40)11-46-23-17(49-52(41,42)43)16(36)22(48-23)31-10-30-15-19(25)28-9-29-20(15)31;/h9-10,16-18,22-23,36-37H,3-8,11H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,39,40)(H,44,45)(H2,25,28,29)(H2,41,42,43);/q;+1/p-1/t16-,17+,18+,22-,23+;/m1./s1/i7+1,13+1,14+1;
InChIKey
XZBFXZRVMJPNCZ-VLZOZIQLSA-M
Canonic Smiles
O=C(NCCS[13C](=O)[13CH2][13C](=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(CO[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li+]
Isomeric Smiles
[Li+].CC([C@@H](O)C(=O)NCCC(=O)NCCS[13C](=O)[13CH2][13C](=O)[O-])(COP(=O)(OP(=O)(O)CO[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1c2ncnc(c2nc1)N)O)C
Calculated Properties
JChem
Acid pKa
0.38429236
H Acceptors
20
H Donor
9
LogD (pH = 5.5)
-12.354016
LogD (pH = 7.4)
-15.643334
Log P
-6.370516
Molar Refractivity
188.9116
Polarizability
71.16102
Polar Surface Area
403.76
Rotatable Bonds
22
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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