Molecule

ID:119794

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₅O₈P
Molecular Mass
365.236501
Exact Mass
365.07364913
Charge
0
InChI
InChI=1S/C10H14N5O7P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H2/t4-,6-,7-,10-;/m1./s1
InChIKey
ZOEFQKVADUBYKV-MCDZGGTQSA-N
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O.O
Isomeric Smiles
n1([C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)c2c(nc1)c(ncn2)N.O
Calculated Properties
JChem
Acid pKa
1.2246295
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.7514725
LogD (pH = 7.4)
-5.7464666
Log P
-5.1917415
Molar Refractivity
74.0685
Polarizability
29.089455
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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