Molecule

ID:2487

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1
InChIKey
UDRQVOJQMHZSIM-XZMZPDFPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1cnc(n2)N)COP(=O)(O)O
Isomeric Smiles
Nc1ncc2n(cnc2n1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2254494
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.6894875
LogD (pH = 7.4)
-5.7044797
Log P
-4.713435
Molar Refractivity
75.3212
Polarizability
29.09255
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.98
LOG S
-2.03
Solubility (Water)
3.26e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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