Molecule

ID:2114

General Information
Structure
Molecular Formula
C₁₀H₁₄N₅O₇W
Molecular Mass
500.08746
Exact Mass
500.04025381
Charge
0
InChI
InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7+,10+;;;;/m0..../s1
InChIKey
FJSJQPRHXPUMLC-LRDMJOKZSA-L
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[W](=O)(O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.299282
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-3.1331995
LogD (pH = 7.4)
-2.9867487
Log P
-2.9845
Molar Refractivity
68.5533
Polarizability
33.80339
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.2
LOG S
-1.5
Solubility (Water)
1.58e+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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