Molecule

ID:2292

General Information
Structure
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Molecular Formula
C₂₇H₄₆N₇O₁₇P₃S
Molecular Mass
865.677123
Exact Mass
865.18837394
Charge
0
InChI
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20+,21-,22+,26+/m0/s1
InChIKey
OEXFMSFODMQEPE-CGSNXLPNSA-N
Canonic Smiles
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
0.8136794
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-8.4652815
LogD (pH = 7.4)
-10.109302
Log P
-4.940969
Molar Refractivity
190.6379
Polarizability
75.94646
Polar Surface Area
363.63
Rotatable Bonds
24
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.07
LOG S
-2.37
Solubility (Water)
3.67e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
No Data Available
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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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