Molecule

ID:3371

General Information
Structure
Molecular Formula
C₈H₁₂N₃O₉P
Molecular Mass
325.169341
Exact Mass
325.03111561
Charge
0
InChI
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6+,7+/m0/s1
InChIKey
LRVZOSYMNMNQFR-DOAVWBMOSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2253228
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-4.959367
LogD (pH = 7.4)
-6.1944957
Log P
-2.5155716
Molar Refractivity
61.4911
Polarizability
24.766464
Polar Surface Area
178.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.94
LOG S
-1.33
Solubility (Water)
1.52e+01 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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