Molecule

ID:1940

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₀W₂
Molecular Mass
732.9336
Exact Mass
732.98375371
Charge
0
InChI
InChI=1S/C10H12N5O4.3H2O.3O.2W/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);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3/t4-,6-,7+,10+;;;;;;;;/m0......../s1
InChIKey
OIACDJFRUAAXOT-WKUNHNPKSA-K
Canonic Smiles
O[C@H]1[C@H](CO[W](=O)(O[W](=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O[W](=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.181268
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-3.7495995
LogD (pH = 7.4)
-3.6031504
Log P
-3.6009
Molar Refractivity
73.911
Polarizability
43.564445
Polar Surface Area
232.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.15
LOG S
-1.85
Solubility (Water)
1.04e+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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