Molecule

ID:102182

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₈N₇O₁₇P₃S
Molecular Mass
809.570803
Exact Mass
809.12577368
Charge
0
InChI
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)
InChIKey
ZSLZBFCDCINBPY-UHFFFAOYSA-N
Canonic Smiles
O=C(NCCSC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
0.82524794
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-10.499523
LogD (pH = 7.4)
-12.143543
Log P
-6.9752107
Molar Refractivity
172.208
Polarizability
68.733955
Polar Surface Area
363.63
Rotatable Bonds
20
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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