Molecule

ID:3673

General Information
Structure
Molecular Formula
C₇H₉N₅O₈P₂
Molecular Mass
353.122582
Exact Mass
352.99263553
Charge
0
InChI
InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKey
AMDUVUKDRBIVAH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O
Isomeric Smiles
Nc1nc2ncc(CO[P@@](=O)(O)OP(=O)(O)O)nc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.7883865
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-6.607165
LogD (pH = 7.4)
-7.234551
Log P
-2.368417
Molar Refractivity
69.8559
Polarizability
26.359123
Polar Surface Area
206.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.07
LOG S
-1.81
Solubility (Water)
5.52e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation