Molecule

ID:134383

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₅NaO₇P
Molecular Mass
422.285551
Exact Mass
422.08415385
Charge
0
InChI
InChI=1S/C14H18N5O7P.Na/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11;/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20);
InChIKey
UVMXPHRDUKTUCH-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ncnc2c1ncn2C1OC2C(C1O)OP(=O)(OC2)O.[Na]
Isomeric Smiles
CCCC(=O)Nc1c2c(ncn1)n(cn2)C1C(C2C(O1)COP(=O)(O2)O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.8277104
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.4677975
LogD (pH = 7.4)
-2.4825165
Log P
-2.0666783
Molar Refractivity
89.68
Polarizability
35.311317
Polar Surface Area
157.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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