Molecule

ID:102917

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅NaO₇P
Molecular Mass
421.277611
Exact Mass
421.07632882
Charge
0
InChI
InChI=1S/C14H18N5O7P.Na/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11;/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20);/q;+1/p-1/t7-,10-,11-,14-;/m1./s1
InChIKey
GEIVLDFSTXXVRY-HOLUKZPASA-M
Canonic Smiles
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)(OC2)[O-].[Na+]
Isomeric Smiles
[Na+].CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
Calculated Properties
JChem
Acid pKa
1.8277425
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.4677975
LogD (pH = 7.4)
-2.4825165
Log P
-2.0666811
Molar Refractivity
88.5583
Polarizability
35.194332
Polar Surface Area
160.75
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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