Molecule

ID:103006

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Li₃N₅O₁₀P₂
Molecular Mass
445.000302
Exact Mass
445.05395352
Charge
0
InChI
InChI=1S/C10H15N5O10P2.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
LZGPPAHUZSOGHJ-MSQVLRTGSA-K
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Li+].[Li+].[Li+]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Li+].[Li+].[Li+]
Calculated Properties
JChem
Acid pKa
1.7720113
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
-7.1349106
LogD (pH = 7.4)
-7.6717353
Log P
-4.9825783
Molar Refractivity
81.5763
Polarizability
33.496506
Polar Surface Area
241.09
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation