Molecule

ID:56

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₅O₁₃P₃
Molecular Mass
507.181023
Exact Mass
506.99574549
Charge
0
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Canonic Smiles
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
[P@@](=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(O[P@](=O)(OP(=O)(O)O)O)O
Calculated Properties
JChem
Acid pKa
0.89929146
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-9.829983
LogD (pH = 7.4)
-10.469803
Log P
-5.99769
Molar Refractivity
95.8143
Polarizability
38.64708
Polar Surface Area
279.13
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.84
LOG S
-2.05
Solubility (Water)
4.49e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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