Molecule

ID:133989

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O₆
Molecular Mass
351.31468
Exact Mass
351.11788329
Charge
0
InChI
InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17)/t8?,10-,11-,14-/m1/s1
InChIKey
OUQFHKYWNKYTTQ-PQKOYNMZSA-N
Canonic Smiles
OCC1O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)n1cnc2c1ncnc2N
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H](C(O[C@H]1n1cnc2c1ncnc2N)CO)OC(=O)C
Calculated Properties
JChem
Acid pKa
14.582768
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-1.3238277
LogD (pH = 7.4)
-1.2103746
Log P
-1.208713
Molar Refractivity
81.4986
Polarizability
32.26043
Polar Surface Area
151.68
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
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Molecule Details
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References
Bioactivity
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