Molecule

ID:133362

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Li₄N₅O₁₃P₃S
Molecular Mass
562.978263
Exact Mass
563.00053456
Charge
0
InChI
InChI=1S/C10H16N5O13P3S.4Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32;;;;/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18);;;;/q;4*+1/p-4/t3-,5-,6-,9-;;;;/m1..../s1
InChIKey
AMQXJFWJOAWCPV-ZVQJTLEUSA-J
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.[Li+].[Li+].[Li+].[Li+]
Isomeric Smiles
[Li+].[Li+].[Li+].[Li+].c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O)N
Calculated Properties
JChem
Acid pKa
0.9068175
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
-9.706276
LogD (pH = 7.4)
-11.171074
Log P
-2.8171282
Molar Refractivity
100.7439
Polarizability
41.085682
Polar Surface Area
289.06
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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