Molecule

ID:134089

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅NaO₁₂P₃
Molecular Mass
513.163453
Exact Mass
512.98277512
Charge
0
InChI
InChI=1S/C10H16N5O12P3.Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);/q;+1/p-1/t5-,6+,7+;/m0./s1
InChIKey
YJWCICGGRLOGEH-VWZUFWLJSA-M
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O)n1cnc2c1ncnc2N.[Na+]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O)N.[Na+]
Calculated Properties
JChem
Acid pKa
0.89524853
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-8.931732
LogD (pH = 7.4)
-9.569203
Log P
-5.0976624
Molar Refractivity
93.1819
Polarizability
37.79044
Polar Surface Area
261.73
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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