Molecule

ID:1450

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₀N₇O₁₇P₃S
Molecular Mass
835.608083
Exact Mass
835.14142375
Charge
0
InChI
InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17+,18-,19+,23+/m0/s1
InChIKey
NPALUEYCDZWBOV-BPJJUHQGSA-N
Canonic Smiles
O=C(NCCSC(=O)C(=C)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(=C)C(=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
0.8136794
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-9.1143465
LogD (pH = 7.4)
-10.758367
Log P
-5.590034
Molar Refractivity
181.2128
Polarizability
72.082016
Polar Surface Area
363.63
Rotatable Bonds
21
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.38
LOG S
-2.31
Solubility (Water)
4.11e+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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