Molecule

ID:102193

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃Na₂O₁₁P₂
Molecular Mass
447.140082
Exact Mass
446.98207007
Charge
0
InChI
InChI=1S/C9H15N3O11P2.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKey
ZGDYAAWYYNVXEB-UHFFFAOYSA-L
Canonic Smiles
OC1C(COP(=O)(OP(=O)(O)[O-])[O-])OC(C1O)n1ccc(nc1=O)N.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])OP(=O)(O)[O-])C(O)C1O
Calculated Properties
JChem
Acid pKa
2.1303725
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-7.7573943
LogD (pH = 7.4)
-8.386943
Log P
-3.6281192
Molar Refractivity
74.0472
Polarizability
30.625278
Polar Surface Area
227.33
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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