Molecule

ID:125917

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₃O₁₄P₃
Molecular Mass
483.156323
Exact Mass
482.9845121
Charge
0
InChI
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)
InChIKey
PCDQPRRSZKQHHS-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1ccc(nc1=O)N
Isomeric Smiles
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Calculated Properties
JChem
Acid pKa
0.9112816
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-10.441448
LogD (pH = 7.4)
-11.174954
Log P
-3.9292023
Molar Refractivity
87.1635
Polarizability
35.677567
Polar Surface Area
268.2
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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