Molecule

ID:132539

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃NaO₁₁P₂
Molecular Mass
428.182072
Exact Mass
428.02360092
Charge
0
InChI
InChI=1S/C9H15N3O10P2.Na.H2O/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;1H2
InChIKey
COWPZSABQNOOQC-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(O)O)O)n1ccc(nc1=O)N.O.[Na]
Isomeric Smiles
c1cn(c(=O)nc1N)C1CC(C(O1)COP(=O)(O)OP(=O)(O)O)O.O.[Na]
Calculated Properties
JChem
Acid pKa
1.7872765
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-6.845208
LogD (pH = 7.4)
-7.476243
Log P
-2.59155
Molar Refractivity
74.7799
Polarizability
30.127426
Polar Surface Area
201.44
Rotatable Bonds
6
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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