Molecule

ID:102053

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄K₂N₅O₁₃P₃
Molecular Mass
583.361743
Exact Mass
582.90750878
Charge
0
InChI
InChI=1S/C10H16N5O13P3.2K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChIKey
YFPSRAQDZYNYPX-IDIVVRGQSA-L
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[K+].[K+]
Isomeric Smiles
[K+].[K+].[O-]P(=O)([O-])OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.89929146
H Acceptors
14
H Donor
5
LogD (pH = 5.5)
-9.829983
LogD (pH = 7.4)
-10.469803
Log P
-5.99769
Molar Refractivity
93.5709
Polarizability
38.407715
Polar Surface Area
284.79
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation