Molecule

ID:2890

General Information
Structure
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Molecular Formula
C₃₁H₅₄N₇O₁₈P₃S
Molecular Mass
937.782843
Exact Mass
937.24588881
Charge
0
InChI
InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1
InChIKey
HIVSMYZAMUNFKZ-XFYLRIHESA-N
Canonic Smiles
CCCCCCC[C@@H](CC(=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)O
Isomeric Smiles
CCCCCCC[C@H](O)CC(=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
18
H Donor
10
LogD (pH = 5.5)
-7.917818
LogD (pH = 7.4)
-9.561838
Log P
-4.3935056
Molar Refractivity
210.5574
Polarizability
83.88268
Polar Surface Area
383.86
Rotatable Bonds
28
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.31
LOG S
-2.46
Solubility (Water)
3.25e+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
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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