Molecule

ID:3141

General Information
Structure
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8+,9-/m0/s1
InChIKey
PBAHXXBYQACZMA-IGPDFVGCSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1[nH]nc2c1ncnc2N)COP(=O)(O)O
Isomeric Smiles
Nc1ncnc2c([nH]nc12)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.3993003
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-5.407733
LogD (pH = 7.4)
-6.493599
Log P
-3.4199271
Molar Refractivity
74.3874
Polarizability
29.392061
Polar Surface Area
194.03
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.58
LOG S
-1.42
Solubility (Water)
1.32e+01 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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