Molecule

ID:2880

General Information
Structure
Loading...
Molecular Formula
C₂₃H₃₇FN₇O₁₈P₃
Molecular Mass
811.4956662
Exact Mass
811.13919549
Charge
0
InChI
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1
InChIKey
JYRBBNPCUSRRNJ-MJOCJWJMSA-N
Canonic Smiles
O=C(NCC[C@@H](C(=O)O)F)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)NCC[C@H](F)C(=O)O
Calculated Properties
JChem
Acid pKa
0.8133171
H Acceptors
18
H Donor
10
LogD (pH = 5.5)
-12.294448
LogD (pH = 7.4)
-15.579518
Log P
-7.2741165
Molar Refractivity
165.5608
Polarizability
66.10893
Polar Surface Area
383.86
Rotatable Bonds
20
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.59
LOG S
-2.32
Solubility (Water)
3.91e+00 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
References
Loading...
Bioactivity
Loading...