Molecule

ID:2418

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₅O₁₀P
Molecular Mass
477.363021
Exact Mass
477.12607862
Charge
0
InChI
InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10+,11-,14+/m0/s1
InChIKey
GDPVENOGSVMRJL-NPPWWWSGSA-N
Canonic Smiles
OCC([C@H](C(=O)O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)(C)C
Isomeric Smiles
CC(C)(CO)[C@@H](O)C(=O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
0.760317
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-4.7650986
LogD (pH = 7.4)
-4.7126956
Log P
-4.92437
Molar Refractivity
104.5845
Polarizability
41.737602
Polar Surface Area
232.6
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.84
LOG S
-2.21
Solubility (Water)
2.93e+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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