Molecule

ID:133416

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₅NaO₁₆P₂
Molecular Mass
628.330892
Exact Mass
628.06692229
Charge
0
InChI
InChI=1S/C16H25N5O16P2.Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);
InChIKey
XHHMWQPKNONDQU-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)C(C(C1O)O)O.[Na]
Isomeric Smiles
c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)O)O)[nH]c(nc2=O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.7325996
H Acceptors
17
H Donor
10
LogD (pH = 5.5)
-9.188681
LogD (pH = 7.4)
-9.612205
Log P
-4.7699733
Molar Refractivity
118.0779
Polarizability
47.852863
Polar Surface Area
327.43
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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