Molecule

ID:2512

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₅O₆P
Molecular Mass
345.248401
Exact Mass
345.08381989
Charge
0
InChI
InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8+,11+/m0/s1
InChIKey
PXSSQXBLDTZHLF-WOIOKPISSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O)C
Isomeric Smiles
C[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.3867539
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-4.713696
LogD (pH = 7.4)
-4.6494985
Log P
-4.9088454
Molar Refractivity
76.5946
Polarizability
30.344091
Polar Surface Area
165.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.88
LOG S
-2.04
Solubility (Water)
3.16e+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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