Molecule

ID:2248

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₉N₈O₁₈P₃S
Molecular Mass
910.717743
Exact Mass
910.20983766
Charge
0
InChI
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21-,22+,23+,27-/m1/s1
InChIKey
BBRISSLDTUHWKG-NBWGOZPRSA-N
Canonic Smiles
O[C@@H](C[N+](C)(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=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)(COP(=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)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
0.8136794
H Acceptors
18
H Donor
9
LogD (pH = 5.5)
-10.861666
LogD (pH = 7.4)
-12.409083
Log P
-10.482208
Molar Refractivity
211.0908
Polarizability
79.82737
Polar Surface Area
386.69
Rotatable Bonds
24
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.52
LOG S
-2.44
Solubility (Water)
3.51e+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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