Molecule

ID:132368

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₅NaO₁₃P₃
Molecular Mass
544.197373
Exact Mass
544.00116483
Charge
0
InChI
InChI=1S/C11H18N5O13P3.Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);
InChIKey
BOCIJVWLZVQKJK-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(OP(=O)(CP(=O)(O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.[Na]
Isomeric Smiles
c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)[nH]c(nc2=O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.3501971
H Acceptors
15
H Donor
8
LogD (pH = 5.5)
-10.163931
LogD (pH = 7.4)
-10.705364
Log P
-5.1423225
Molar Refractivity
99.1601
Polarizability
39.67486
Polar Surface Area
285.58
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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