Molecule

ID:131558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₆O₄P
Molecular Mass
344.306701
Exact Mass
344.13618981
Charge
0
InChI
InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)
InChIKey
YNQBQYASRYRNRY-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.Nc1nc2nc(C(C)C)c(nc2c(n1)N)C(C)C
Isomeric Smiles
CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C.OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
15.878708
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.0656626
LogD (pH = 7.4)
2.0657477
Log P
2.0657487
Molar Refractivity
72.9336
Polarizability
26.7661
Polar Surface Area
103.6
Rotatable Bonds
2
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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