Molecule

ID:2407

General Information
Structure
Molecular Formula
C₁₀H₁₄N₄O₁₀P₂S
Molecular Mass
444.251482
Exact Mass
443.99058693
Charge
0
InChI
InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m1/s1
InChIKey
NYBPOGVUIOPXHI-KMPDEGCQSA-N
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@H]1O)n1cnc2c1ncnc2SP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@H]1O)n1cnc2c1ncnc2SP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.66733205
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-6.7454224
LogD (pH = 7.4)
-8.602932
Log P
-5.1266866
Molar Refractivity
86.6275
Polarizability
35.53012
Polar Surface Area
217.58
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.3
LOG S
-2.24
Solubility (Water)
2.78e+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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