Molecule

ID:134246

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₄O₇P
Molecular Mass
324.227641
Exact Mass
324.08348553
Charge
0
InChI
InChI=1S/C9H14N3O7P.H3N/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);1H3
InChIKey
VCTPYSBTEURORB-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N.N
Isomeric Smiles
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O.N
Calculated Properties
JChem
Acid pKa
1.1573411
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.485237
LogD (pH = 7.4)
-5.6634254
Log P
-2.3395295
Molar Refractivity
63.907
Polarizability
25.347824
Polar Surface Area
154.91
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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