Molecule

ID:2190

General Information
Structure
Molecular Formula
C₉H₁₂N₅O₆P
Molecular Mass
317.195241
Exact Mass
317.05251976
Charge
0
InChI
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6-,9-/m1/s1
InChIKey
IJEJRDCFMFEDGL-NVMQTXNBSA-N
Canonic Smiles
O[C@@H]1[C@@H](CO[C@H]1n1cnc2c1ncnc2N)OP(=O)(O)O
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](OP(=O)(O)O)[C@H]1O
Calculated Properties
JChem
Acid pKa
0.829147
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-4.16838
LogD (pH = 7.4)
-5.449767
Log P
-4.1773343
Molar Refractivity
68.106
Polarizability
26.574593
Polar Surface Area
165.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.94
LOG S
-1.99
Solubility (Water)
3.25e+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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