Molecule

ID:2827

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₆O₁₀P₂
Molecular Mass
544.349002
Exact Mass
544.08726419
Charge
0
InChI
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14-/m1/s1
InChIKey
QPKUEBLEGWBRHC-HZSPNIEDSA-N
Canonic Smiles
CNc1ccccc1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N
Isomeric Smiles
CNc1ccccc1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O)OP(=O)(O)O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.5706652
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-3.5796409
LogD (pH = 7.4)
-4.1624417
Log P
-1.8574463
Molar Refractivity
123.4465
Polarizability
47.47062
Polar Surface Area
230.47
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.19
LOG S
-2.46
Solubility (Water)
1.91e+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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