Molecule

ID:134339

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇LiN₇O₁₄P₂
Molecular Mass
670.366102
Exact Mass
670.12512639
Charge
0
InChI
InChI=1S/C21H27N7O14P2.Li/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);
InChIKey
BSBXSNLPTFPMHS-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2ncnc3N)O)[O-])OC(C1O)[n+]1cccc(c1)C(=O)N.[Li]
Isomeric Smiles
[Li].c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)([O-])OCC1C(C(C(O1)[n+]1cc(ccc1)C(=O)N)O)O)O)O)N
Calculated Properties
JChem
Acid pKa
1.8569878
H Acceptors
15
H Donor
7
LogD (pH = 5.5)
-11.140582
LogD (pH = 7.4)
-11.40719
Log P
-10.609855
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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