Molecule

ID:133223

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₆P
Molecular Mass
331.221821
Exact Mass
331.06816982
Charge
0
InChI
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)
InChIKey
KHWCHTKSEGGWEX-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1CC(C(O1)COP(=O)(O)O)O)N
Calculated Properties
JChem
Acid pKa
1.2318895
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.8520825
LogD (pH = 7.4)
-4.839495
Log P
-4.29129
Molar Refractivity
72.5578
Polarizability
28.37536
Polar Surface Area
165.84
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
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Molecule Details
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References
Bioactivity
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