Molecule

ID:102121

General Information
Structure
Molecular Formula
C₁₀H₁₂N₅O₆P
Molecular Mass
329.205941
Exact Mass
329.05251976
Charge
0
InChI
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
IVOMOUWHDPKRLL-KQYNXXCUSA-N
Canonic Smiles
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@H]2[C@H](O1)COP(=O)(O2)O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-3.70
LogD (pH = 5.5)
-3.77
Log P
-4.03
Rotatable Bonds
1
H Donor
3
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
1.83
Polar Surface Area
154.84
Polarizability
28.44
Molar Refractivity
70.29
LOG S
-1.94
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation