Molecule

ID:2942

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₂N₈O₁₉P₃S
Molecular Mass
883.629463
Exact Mass
883.14997705
Charge
0
InChI
InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1
InChIKey
LXDJZADOCCLHJS-NEQUNHHKSA-N
Canonic Smiles
O=C(NCCSC(=O)CCC[N](=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[N](=O)O
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
187.8084
Polar Surface Area
420.14
Rotatable Bonds
24
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.84
LOG S
-2.39
Solubility (Water)
3.64e+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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