Molecule

ID:3663

General Information
Structure
Loading...
Molecular Formula
C₂₁H₃₆N₇O₁₆P₃S₂
Molecular Mass
799.599123
Exact Mass
799.08728
Charge
0
InChI
InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1
InChIKey
REVPHPVBPSIEKM-VPHNIEJBSA-N
Canonic Smiles
SSCCNC(=O)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)NCCSS
Calculated Properties
JChem
Acid pKa
0.8136794
H Acceptors
16
H Donor
10
LogD (pH = 5.5)
-9.974481
LogD (pH = 7.4)
-11.622154
Log P
-6.4501214
Molar Refractivity
168.5083
Polarizability
67.99006
Polar Surface Area
346.56
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.43
LOG S
-2.27
Solubility (Water)
4.26e+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...