Molecule

ID:126837

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₅N₃O₁₆P₂
Molecular Mass
565.317022
Exact Mass
565.071005
Charge
0
InChI
InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
CGPHZDRCVSLMCF-JZMIEXBBSA-N
Canonic Smiles
OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)N)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-10.12
LogD (pH = 5.5)
-9.65
Log P
-5.56
Rotatable Bonds
9
H Donor
9
H Acceptors
15
Lipinski's Rule of Five
false
Acid pKa
1.66
Polar Surface Area
300.82
Polarizability
45.82
Molar Refractivity
108.43
LOG S
0.73
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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