Molecule

ID:132381

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₅NaO₉P₂
Molecular Mass
448.218072
Exact Mass
448.03991969
Charge
0
InChI
InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);
InChIKey
GOSSLHVOVYFOAJ-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(CP(=O)(O)O)O)OC(C1O)n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(CP(=O)(O)O)O)O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
0.98112744
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-8.182416
LogD (pH = 7.4)
-8.16192
Log P
-5.8846297
Molar Refractivity
87.2951
Polarizability
34.85279
Polar Surface Area
223.37
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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