Molecule

ID:132078

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇LiN₆O₁₀P₂
Molecular Mass
532.308302
Exact Mass
532.1423939
Charge
0
InChI
InChI=1S/C16H28N6O10P2.Li/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13(32-34(27,28)29)10(31-16)7-30-33(24,25)26;/h8-10,12-13,16,23H,1-7,17H2,(H,18,19,20)(H2,24,25,26)(H2,27,28,29);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
InChIKey
IFPMERQTLAQAJP-KHXPSBENSA-M
Canonic Smiles
NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)COP(=O)(O)[O-].[Li+]
Isomeric Smiles
[Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)[O-])OP(=O)(O)O)O)NCCCCCCN
Calculated Properties
JChem
Acid pKa
0.7043863
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-5.0534463
LogD (pH = 7.4)
-7.370814
Log P
-5.8127136
Molar Refractivity
115.9749
Polarizability
45.871227
Polar Surface Area
247.46
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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