Molecule

ID:103289

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Li₄N₆O₁₃P₃
Molecular Mass
545.927903
Exact Mass
546.0393626
Charge
0
InChI
InChI=1S/C10H17N6O13P3.4Li/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22;;;;/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24);;;;/q;4*+1/p-4
InChIKey
NUKFMILQQVRELO-UHFFFAOYSA-J
Canonic Smiles
OC1C(COP(=O)(OP(=O)(NP(=O)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1nc(N)nc2O.[Li+].[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].[Li+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])[O-])C(O)C2O)c(O)n1
Calculated Properties
JChem
Acid pKa
-5.4856544
H Acceptors
15
H Donor
5
LogD (pH = 5.5)
-10.115347
LogD (pH = 7.4)
-12.211056
Log P
-5.0963454
Molar Refractivity
95.2042
Polarizability
39.275867
Polar Surface Area
313.48
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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