Molecule

ID:3558

General Information
Structure
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Molecular Formula
C₃₁H₄₄N₇O₂₀P₃S
Molecular Mass
959.702243
Exact Mass
959.15746773
Charge
0
InChI
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1
InChIKey
ILSPFIPSQSFPCN-VYBUCKLUSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)(C)C)O)cc(c1O)O
Isomeric Smiles
COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n2cnc3c(N)ncnc23)cc(O)c1O
Calculated Properties
JChem
Acid pKa
0.8136809
H Acceptors
20
H Donor
11
LogD (pH = 5.5)
-8.671591
LogD (pH = 7.4)
-10.3194895
Log P
-5.1473026
Molar Refractivity
213.0492
Polarizability
83.668335
Polar Surface Area
413.32
Rotatable Bonds
23
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.25
LOG S
-2.53
Solubility (Water)
2.83e+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
No Data Available
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Molecule Details
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References
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Bioactivity
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