Molecule

ID:127151

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅Na₂O₈P
Molecular Mass
407.184281
Exact Mass
407.02188756
Charge
0
InChI
InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2
InChIKey
PVBRXXAAPNGWGE-UHFFFAOYSA-L
Canonic Smiles
OC1C(O)C(OC1n1cnc2c1[nH]c(N)nc2=O)COP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
c1nc2c(n1C1C(C(C(O1)COP(=O)([O-])[O-])O)O)[nH]c(nc2=O)N.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.2071996
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-4.75513
LogD (pH = 7.4)
-5.938243
Log P
-3.664426
Molar Refractivity
72.8172
Polarizability
28.867409
Polar Surface Area
207.41
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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