Molecule

ID:133288

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₆O₁₄P₂
Molecular Mass
662.437042
Exact Mass
662.11387287
Charge
0
InChI
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKey
KPVQNXLUPNWQHM-RBEMOOQDSA-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)C
Isomeric Smiles
CC(=O)c1ccc[n+](c1)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O)O)O
Calculated Properties
JChem
Acid pKa
1.8569882
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-10.433578
LogD (pH = 7.4)
-10.700206
Log P
-9.902844
Molar Refractivity
142.1996
Polarizability
56.99978
Polar Surface Area
295.07
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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