Molecule

ID:1491

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉N₁₀O₂₂P₅
Molecular Mass
916.366865
Exact Mass
916.01459577
Charge
0
InChI
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1
InChIKey
OIMACDRJUANHTJ-APSSSFQSSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.3856736
H Acceptors
24
H Donor
11
LogD (pH = 5.5)
-16.521671
LogD (pH = 7.4)
-16.970062
Log P
-11.218748
Molar Refractivity
176.9767
Polarizability
71.46035
Polar Surface Area
480.5
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.2
LOG S
-2.12
Solubility (Water)
6.92e+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