Molecule

ID:3362

General Information
Structure
Molecular Formula
C₁₀H₁₄N₅O₁₀PS
Molecular Mass
427.284421
Exact Mass
427.0198993
Charge
0
InChI
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7+,10+/m0/s1
InChIKey
IRLPACMLTUPBCL-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-2.0508664
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-7.1484666
LogD (pH = 7.4)
-7.2098045
Log P
-5.762138
Molar Refractivity
84.0603
Polarizability
34.250423
Polar Surface Area
229.44
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.64
LOG S
-2.11
Solubility (Water)
3.29e+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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