Molecule

ID:103240

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₅Na₃O₁₀P₂
Molecular Mass
517.168012
Exact Mass
516.97524771
Charge
0
InChI
InChI=1S/C12H15N5O10P2.3Na/c18-8-6(3-25-29(23,24)27-28(20,21)22)26-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;;;/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/t6-,8-,9-,12-;;;/m1.../s1
InChIKey
CDPMPKTUNKCQMT-WQWWELOSSA-K
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn1c2ncc1)COP(=O)(OP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-])n1cnc2c1ncn1ccnc21
Calculated Properties
JChem
Acid pKa
1.7767608
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
-7.2647123
LogD (pH = 7.4)
-7.923878
Log P
-4.3628545
Molar Refractivity
87.9725
Polarizability
36.15287
Polar Surface Area
219.48
Rotatable Bonds
6
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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