Molecule

ID:102207

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅Na₂O₇P
Molecular Mass
391.184881
Exact Mass
391.02697294
Charge
0
InChI
InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2
InChIKey
CTPAMSRBXKGZCJ-UHFFFAOYSA-L
Canonic Smiles
OC1CC(OC1COP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.0639256
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-4.344177
LogD (pH = 7.4)
-5.453583
Log P
-2.0384295
Molar Refractivity
71.7399
Polarizability
27.961588
Polar Surface Area
187.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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