Molecule

ID:103293

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅Na₂O₁₁P₂
Molecular Mass
487.164182
Exact Mass
486.98821808
Charge
0
InChI
InChI=1S/C10H15N5O11P2.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2
InChIKey
LTZCGDIGAHOTKN-UHFFFAOYSA-L
Canonic Smiles
OC1C(COP(=O)(OP(=O)(O)[O-])[O-])OC(C1O)n1cnc2c1nc(N)nc2O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=O)(O)[O-])C(O)C2O)c(O)n1
Calculated Properties
JChem
Acid pKa
1.8221197
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-6.617769
LogD (pH = 7.4)
-7.3041697
Log P
-3.615531
Molar Refractivity
84.6249
Polarizability
34.339855
Polar Surface Area
258.49
Rotatable Bonds
6
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