Molecule

ID:132315

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Li₃N₅O₁₀P₂S
Molecular Mass
477.065302
Exact Mass
477.02602452
Charge
0
InChI
InChI=1S/C10H15N5O10P2S.3Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28;;;/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1
InChIKey
LMCWQGPJYZRMKU-CYCLDIHTSA-K
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=S)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=S)([O-])[O-])O)O)N
Calculated Properties
JChem
Acid pKa
1.8169125
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-6.848288
LogD (pH = 7.4)
-8.087706
Log P
-2.5937517
Molar Refractivity
90.9927
Polarizability
36.422047
Polar Surface Area
239.7
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