Molecule

ID:1742

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₅O₁₃P₂
Molecular Mass
557.342922
Exact Mass
557.09240915
Charge
0
InChI
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7+,9-,10+,11+,12-,15+,16-/m0/s1
InChIKey
ZPZRETFSCSWNDT-VXLWFBCLSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@@](=O)(C[P@](=O)(OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.80344886
H Acceptors
15
H Donor
8
LogD (pH = 5.5)
-9.50277
LogD (pH = 7.4)
-9.443228
Log P
-8.492279
Molar Refractivity
113.477
Polarizability
46.311176
Polar Surface Area
282.29
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.02
LOG S
-2.12
Solubility (Water)
4.24e+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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