Molecule

ID:4095

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₈N₇O₁₉P₃S
Molecular Mass
853.580303
Exact Mass
853.11560292
Charge
0
InChI
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17+,18-,19-,23+/m0/s1
InChIKey
LTYOQGRJFJAKNA-IJCONWDESA-N
Canonic Smiles
O=C(NCCSC(=O)CC(=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)CC(=O)O
Calculated Properties
JChem
Acid pKa
0.81318885
H Acceptors
19
H Donor
10
LogD (pH = 5.5)
-12.200845
LogD (pH = 7.4)
-15.443948
Log P
-7.0881505
Molar Refractivity
178.5521
Polarizability
71.2804
Polar Surface Area
400.93
Rotatable Bonds
22
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.62
LOG S
-2.35
Solubility (Water)
3.80e+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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