Molecule

ID:73262

General Information
Structure
Molecular Formula
C₂₁H₂₇N₇O₁₄P₂
Molecular Mass
663.425102
Exact Mass
663.10912184
Charge
0
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)[O-])O[C@H]([C@@H]1O)[n+]1cccc(c1)C(=O)N
Isomeric Smiles
n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(OP(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]1cc(ccc1)C(=O)N)O)O)[O-])O)O)O
Calculated Properties
JChem
Acid pKa
1.8569882
H Acceptors
15
H Donor
7
LogD (pH = 5.5)
-11.140584
LogD (pH = 7.4)
-11.40719
Log P
-10.609851
Molar Refractivity
140.8752
Polarizability
56.19417
Polar Surface Area
321.09
Rotatable Bonds
11
Lipinski's Rule of Five
false
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