Molecule

ID:133414

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅NaO₁₀PS
Molecular Mass
450.274191
Exact Mass
450.00966858
Charge
0
InChI
InChI=1S/C10H14N5O10PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22);
InChIKey
KVGKFGUVHSIJFZ-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OS(=O)(=O)O)O)OC(C1O)n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OS(=O)(=O)O)O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
-2.0486956
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-7.183931
LogD (pH = 7.4)
-7.210213
Log P
-5.5673614
Molar Refractivity
84.0603
Polarizability
34.250423
Polar Surface Area
229.44
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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