Molecule

ID:132147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₅NaO₁₃P₃
Molecular Mass
532.186673
Exact Mass
532.00116483
Charge
0
InChI
InChI=1S/C10H18N5O13P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20;/h4-7,16-17H,1-3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);
InChIKey
RKPXDKLZCUIJFS-UHFFFAOYSA-N
Canonic Smiles
OCC(OC(n1cnc2c1ncnc2N)CO)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C(CO)OC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
0.89525396
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-9.77831
LogD (pH = 7.4)
-10.417815
Log P
-5.9457474
Molar Refractivity
98.4429
Polarizability
39.319187
Polar Surface Area
279.13
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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