Molecule

ID:2188

General Information
Structure
Molecular Formula
C₁₀H₁₇N₂O₁₄P₃
Molecular Mass
482.168263
Exact Mass
481.98926312
Charge
0
InChI
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
InChIKey
NHVNXKFIZYSCEB-GJMOJQLCSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.8752837
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-8.778685
LogD (pH = 7.4)
-9.507829
Log P
-2.0862167
Molar Refractivity
88.0307
Polarizability
36.15249
Polar Surface Area
238.69
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.09
LOG S
-1.79
Solubility (Water)
7.78e+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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