Molecule

ID:4010

General Information
Structure
Molecular Formula
C₂₀H₂₇MgN₁₀O₁₄P₂S₄W
Molecular Mass
1029.839502
Exact Mass
1028.94260055
Charge
0
InChI
InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1
InChIKey
SAWHEYVWORXKNX-MEIWGLHLSA-I
Canonic Smiles
[W]SC1=C(S)[C@H](CO[P@](=O)(O[Mg](O[P@@](=O)(OC[C@@H]2O[C@@H]3Nc4nc(N)[nH]c(=O)c4N[C@@H]3C(=C2S)S)O)(O)O)O)O[C@H]2[C@@H]1Nc1c(N2)nc([nH]c1=O)N
Isomeric Smiles
Nc1nc2c(N[C@H]3[C@@H](N2)O[C@@H](CO[P@@](=O)(O)O[Mg](O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H]4Nc5c(N[C@@H]4C(=C2S)S[W])c(=O)[nH]c(N)n5)C(=C3S)S)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
2.7268927
H Acceptors
18
H Donor
15
LogD (pH = 5.5)
-9.662987
LogD (pH = 7.4)
-12.371088
Log P
-7.387702
Molar Refractivity
199.7313
Polarizability
78.50833
Polar Surface Area
353.52
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.72
LOG S
-2.98
Solubility (Water)
1.08e+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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