Molecule

ID:133455

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅NaO₁₀P₂
Molecular Mass
450.190892
Exact Mass
450.01918425
Charge
0
InChI
InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19;/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22);
InChIKey
OHPUPSOOFQPMRP-UHFFFAOYSA-N
Canonic Smiles
OC1C(COP(=O)(O)O)OC(C1OP(=O)(O)O)n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)OP(=O)(O)O)N.[Na]
Calculated Properties
JChem
Acid pKa
0.57364166
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.4545074
LogD (pH = 7.4)
-9.858249
Log P
-4.936711
Molar Refractivity
84.9414
Polarizability
33.697124
Polar Surface Area
232.6
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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