Molecule

ID:132462

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₁₀O₁₄P₂
Molecular Mass
694.442442
Exact Mass
694.12616889
Charge
0
InChI
InChI=1S/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t2*4-,6-,7-,10-/m11/s1
InChIKey
UQRXDDDXDPEXNS-VQFZJOCSSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)O)O)N.c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)OP(=O)(O)O)N
Calculated Properties
JChem
Acid pKa
0.8653417
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.829372
LogD (pH = 7.4)
-6.054201
Log P
-5.274322
Molar Refractivity
74.0685
Polarizability
29.089455
Polar Surface Area
186.07
Rotatable Bonds
8
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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