Molecule

ID:133981

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₅N₇O₁₃P₂S
Molecular Mass
687.554222
Exact Mass
687.14887848
Charge
0
InChI
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)
InChIKey
KDTSHFARGAKYJN-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)O)C(C(=O)NCCC(=O)NCCS)O
Calculated Properties
JChem
Acid pKa
1.8640848
H Acceptors
14
H Donor
9
LogD (pH = 5.5)
-7.7243567
LogD (pH = 7.4)
-8.020404
Log P
-6.1288533
Molar Refractivity
151.8673
Polarizability
60.341892
Polar Surface Area
300.03
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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