Molecule

ID:3594

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇BrN₇O₁₇P₃
Molecular Mass
822.301063
Exact Mass
820.98596433
Charge
0
InChI
InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14+,15+,19+,20+/m0/s1
InChIKey
MDKMTCCUJSRQGW-ZDYBBARQSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1c(Br)nc2c1ncnc2N)O)[O-]
Isomeric Smiles
NC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2c(Br)nc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.651389
H Acceptors
17
H Donor
8
LogD (pH = 5.5)
-12.685275
LogD (pH = 7.4)
-14.456213
Log P
-9.351633
Molar Refractivity
159.3729
Polarizability
63.979534
Polar Surface Area
367.62
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.4
LOG S
-2.31
Solubility (Water)
4.28e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation