Molecule

ID:135634

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅Na₂O₇P
Molecular Mass
396.15192549
Exact Mass
396.01214741
Charge
0
InChI
InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1/i11+1,12+1,13+1,14+1,15+1;;
InChIKey
QGXLVXZRPRRCRP-BNULDTGWSA-L
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1c[15n]c2c1[15n]c[15n]c2[15NH2])COP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
c1[15n]c(c2c([15n]1)[15n](c[15n]2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)[15NH2].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.2246279
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
-4.751471
LogD (pH = 7.4)
-5.7464666
Log P
-5.1917515
Molar Refractivity
71.8251
Polarizability
28.853146
Polar Surface Area
191.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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