Molecule

ID:133185

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₇O₁₅P₂
Molecular Mass
679.424502
Exact Mass
679.10403646
Charge
0
InChI
InChI=1S/C21H27N7O15P2/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38)
InChIKey
NCFRZZVNRVEQJK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)[n+]1cccc(c1)C(=O)N)[O-])O
Isomeric Smiles
c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)([O-])OCC1C(C(C(O1)[n+]1cc(ccc1)C(=O)N)O)O)O)O)[nH]c(nc2=O)N
Calculated Properties
JChem
Acid pKa
1.8573084
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-11.133242
LogD (pH = 7.4)
-11.598967
Log P
-7.958216
Molar Refractivity
141.8673
Polarizability
56.196934
Polar Surface Area
336.77
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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