Molecule

ID:103325

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₄Na₃O₁₁P₂
Molecular Mass
494.131372
Exact Mass
493.9592633
Charge
0
InChI
InChI=1S/C10H14N4O11P2.3Na/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20);;;/q;3*+1/p-3
InChIKey
CPIQGMJSIPVOOS-UHFFFAOYSA-K
Canonic Smiles
OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1cnc2c1nc[nH]c2=O.[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])OP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
1.7990742
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
-7.438665
LogD (pH = 7.4)
-8.079034
Log P
-3.2233763
Molar Refractivity
79.7125
Polarizability
32.187077
Polar Surface Area
230.75
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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