Molecule

ID:132770

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₅Na₄O₁₄P₃
Molecular Mass
647.568683
Exact Mass
646.89511482
Charge
0
InChI
InChI=1S/C10H15ClN5O13P3.4Na.H2O/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;;1H2/q;4*+1;/p-4/t3-,5-,6-,9-;;;;;/m1...../s1
InChIKey
FZFRPFGYLGAEPR-LTPGDGGNSA-J
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N.O.[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)Cl)N.O.[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.1272478
H Acceptors
14
H Donor
3
LogD (pH = 5.5)
-8.826352
LogD (pH = 7.4)
-9.559851
Log P
-2.6835713
Molar Refractivity
96.8261
Polarizability
40.28696
Polar Surface Area
290.45
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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