Molecule

ID:2623

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₀N₇O₁₇P₃S
Molecular Mass
823.597383
Exact Mass
823.14142375
Charge
0
InChI
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
QAQREVBBADEHPA-IEXPHMLFSA-N
Canonic Smiles
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
O=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O)CC
Calculated Properties
JChem
LogD (pH = 7.4)
-11.46
LogD (pH = 5.5)
-10.18
Log P
-5.44
Rotatable Bonds
21
H Donor
9
H Acceptors
17
Lipinski's Rule of Five
false
Acid pKa
0.83
Polar Surface Area
363.63
Polarizability
74.37
Molar Refractivity
176.83
LOG S
-0.04
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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