Molecule

ID:132324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₄O₁₃P₃
Molecular Mass
506.192963
Exact Mass
506.00049651
Charge
0
InChI
InChI=1S/C11H17N4O13P3/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-8,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)
InChIKey
DLLXAZJTLIUPAI-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc2c1[nH]c(N)nc2=O
Isomeric Smiles
c1cn(c2c1c(=O)nc([nH]2)N)C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
0.9788977
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-8.119415
LogD (pH = 7.4)
-8.859265
Log P
-1.8618969
Molar Refractivity
97.4717
Polarizability
38.71373
Polar Surface Area
261.69
Rotatable Bonds
8
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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