Molecule

ID:2762

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₀N₇O₁₈P₃S
Molecular Mass
851.607483
Exact Mass
851.13633837
Charge
0
InChI
InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19-,20+,24+/m0/s1
InChIKey
OJFDKHTZOUZBOS-YTJNUSSGSA-N
Canonic Smiles
O=C(NCCSC(=O)CC(=O)C)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(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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
Calculated Properties
JChem
Acid pKa
0.8136791
H Acceptors
18
H Donor
9
LogD (pH = 5.5)
-10.05977
LogD (pH = 7.4)
-12.275877
Log P
-6.5200286
Molar Refractivity
182.1032
Polarizability
72.52283
Polar Surface Area
380.7
Rotatable Bonds
22
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.37
LOG S
-2.35
Solubility (Water)
3.83e+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