Molecule

ID:3958

General Information
Structure
Molecular Formula
C₁₀H₁₆N₆O₉P₂
Molecular Mass
426.216362
Exact Mass
426.04539938
Charge
0
InChI
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
InChIKey
VKODIDNZKBYXJO-NVDYINRQSA-N
Canonic Smiles
N[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
N[C@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.70842
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-5.954093
LogD (pH = 7.4)
-6.4294453
Log P
-5.791172
Molar Refractivity
86.5989
Polarizability
34.64137
Polar Surface Area
238.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.8
LOG S
-2.17
Solubility (Water)
2.87e+00 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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