Molecule

ID:3353

General Information
Structure
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Molecular Formula
C₂₅H₄₀N₇O₁₉P₃S
Molecular Mass
867.606883
Exact Mass
867.13125299
Charge
0
InChI
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18+,19-,20-,24+/m0/s1
InChIKey
VNOYUJKHFWYWIR-LJEXEIFSSA-N
Canonic Smiles
O=C(NCCSC(=O)CCC(=O)O)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)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
0.8133053
H Acceptors
19
H Donor
10
LogD (pH = 5.5)
-12.18477
LogD (pH = 7.4)
-15.465519
Log P
-7.1542997
Molar Refractivity
183.1013
Polarizability
73.07648
Polar Surface Area
400.93
Rotatable Bonds
23
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.61
LOG S
-2.35
Solubility (Water)
3.84e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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