Molecule

ID:5862

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₅O₇P
Molecular Mass
487.402441
Exact Mass
487.1256847
Charge
0
InChI
InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1
InChIKey
COMPKRGNHXOXMN-GVDBMIGSSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(NCc1cccc3c1cccc3)[nH]c2=O
Isomeric Smiles
P(=O)(O)(O)OC[C@H]1O[C@@H](n2c3nc(NCc4c5ccccc5ccc4)[nH]c(=O)c3nc2)C[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.1218352
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.3349173
LogD (pH = 7.4)
-2.4619684
Log P
0.98108786
Molar Refractivity
119.8207
Polarizability
46.6808
Polar Surface Area
167.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.31
LOG S
-3.01
Solubility (Water)
4.78e-01 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