Molecule

ID:1561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅O₅PS
Molecular Mass
345.271541
Exact Mass
345.02967614
Charge
0
InChI
InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6+,7+,10+,21+/m1/s1
InChIKey
SMPNJFHAPJOHPP-BTQOAJACSA-N
Canonic Smiles
O[C@H]1[C@H]2O[P@](=S)(O)OC[C@H]2O[C@@H]1n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=S)(O)O[C@@H]2[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.8330745
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.8393102
LogD (pH = 7.4)
-2.8051202
Log P
-2.913026
Molar Refractivity
78.2804
Polarizability
31.14115
Polar Surface Area
137.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.93
LOG S
-2.27
Solubility (Water)
1.84e+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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