Molecule

ID:132897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₅Na₂O₁₂P₃
Molecular Mass
549.171863
Exact Mass
548.98036943
Charge
0
InChI
InChI=1S/C11H18N5O12P3.2Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21;;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1
InChIKey
KZCUOVRMGTZINH-LYYWGVPGSA-L
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(CP(=O)(O)[O-])[O-])O)O)N.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.3762317
H Acceptors
14
H Donor
5
LogD (pH = 5.5)
-10.361671
LogD (pH = 7.4)
-10.709088
Log P
-6.604389
Molar Refractivity
95.9246
Polarizability
39.389294
Polar Surface Area
275.56
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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