Molecule

ID:1728

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃O₈P
Molecular Mass
323.196521
Exact Mass
323.05185105
Charge
0
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
InChIKey
UOOOPKANIPLQPU-VXUIKNBNSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.1037459
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.437901
LogD (pH = 7.4)
-6.7513914
Log P
-3.4353178
Molar Refractivity
65.4177
Polarizability
26.073345
Polar Surface Area
175.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.99
LOG S
-1.26
Solubility (Water)
1.76e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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