Molecule

ID:1550

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₄N₉O₁₇P₃S
Molecular Mass
1009.850343
Exact Mass
1009.2571222
Charge
0
InChI
InChI=1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29+,30-,31-,35+/m0/s1
InChIKey
RFOXOYXMKJPZDH-JNIGBQAFSA-N
Canonic Smiles
O=C(NCCSCCCCC(=O)NCCc1c[nH]c2c1cccc2)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)NCCSCCCCC(=O)NCCc1c[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
0.8136604
H Acceptors
18
H Donor
10
LogD (pH = 5.5)
-8.391256
LogD (pH = 7.4)
-9.994756
Log P
-6.4830503
Molar Refractivity
233.2452
Polarizability
93.073814
Polar Surface Area
388.55
Rotatable Bonds
27
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.52
LOG S
-2.68
Solubility (Water)
2.10e+00 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
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