Molecule

ID:3029

General Information
Structure
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Molecular Formula
C₃₃H₄₇BrN₉O₁₇P₃S
Molecular Mass
1046.666663
Exact Mass
1045.12068398
Charge
0
InChI
InChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26+,27-,28-,32+/m0/s1
InChIKey
BBDVCGJBELWXIQ-KOGRCXSVSA-N
Canonic Smiles
O=C(NCCSCC(=O)NCCc1c[nH]c2c1cc(Br)cc2)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
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12
Calculated Properties
JChem
Acid pKa
0.8136577
H Acceptors
18
H Donor
10
LogD (pH = 5.5)
-8.796466
LogD (pH = 7.4)
-10.403712
Log P
-6.8878713
Molar Refractivity
226.911
Polarizability
90.61587
Polar Surface Area
388.55
Rotatable Bonds
24
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.49
LOG S
-2.71
Solubility (Water)
2.04e+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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