Molecule

ID:1456

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₄O₇P₂S
Molecular Mass
438.333022
Exact Mass
438.05279326
Charge
0
InChI
InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)
InChIKey
XTYXJYCWAJSHCY-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(C)c(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)[O-])O
Isomeric Smiles
Cc1nc(C)c(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)[O-])c2C)c(N)n1
Calculated Properties
JChem
Acid pKa
1.7589586
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-7.2364397
LogD (pH = 7.4)
-7.026469
Log P
-6.149939
Molar Refractivity
98.6153
Polarizability
37.681114
Polar Surface Area
171.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.03
LOG S
-3.28
Solubility (Water)
2.59e-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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