Molecule

ID:134397

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅NaO₉P₂
Molecular Mass
434.191492
Exact Mass
434.02426963
Charge
0
InChI
InChI=1S/C10H15N5O9P2.Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);
InChIKey
AFTCSXNKCDNKBZ-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1CC(C(O1)COP(=O)(O)OP(=O)(O)O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.7714913
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-6.2366734
LogD (pH = 7.4)
-6.771135
Log P
-4.0828977
Molar Refractivity
83.4307
Polarizability
33.125523
Polar Surface Area
212.37
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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