Molecule

ID:132433

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅Na₃O₁₃P₃
Molecular Mass
573.126513
Exact Mass
572.94157823
Charge
0
InChI
InChI=1S/C10H16N5O13P3.3Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20;;;/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17);;;/q;3*+1/p-3/t4-,5+,6+;;;/m0.../s1
InChIKey
IWGGLKOTEOCWQP-BIHLCPNHSA-K
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
Isomeric Smiles
c1nc2c(=O)[nH]c(nc2n1[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)N.[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
0.81591356
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
-9.423954
LogD (pH = 7.4)
-10.183291
Log P
-2.7602963
Molar Refractivity
92.364
Polarizability
37.431458
Polar Surface Area
283.07
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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